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Salor-Int L413194-1Ea

CAT: 0572-TRC-N689855-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N689855-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
578749-34-5
Synonyms
Salor-Int L413194-1Ea
Hazard Statement
No Data Available
Smiles
CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(=O)Nc4ccc(F)c(F)c4
Molecular Formula
C20 H19 F2 N3 O2 S2
Molecular Weight
435.511
InChI
InChI=1S/C20H19F2N3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-11-7-8-13(21)14(22)9-11/h7-9H,2-6,10H2,1H3,(H,23,26)
Additionnal Information
IUPAC name: N-(3,4-difluorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Shipping Conditions
Room Temperature

Chemical Information

N-(3,4-Difluorophenyl)-2-[(3-ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL)sulfanyl]acetamide
CAS Number578749-34-5
PubChem CID3740839
IUPAC NameN-(3,4-difluorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
Molecular FormulaC20H19F2N3O2S2
Molecular Weight435.5
XLogP4.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity680
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=C(C=C3)F)F)SC4=C2CCCC4
InChI
InChI=1S/C20H19F2N3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-11-7-8-13(21)14(22)9-11/h7-9H,2-6,10H2,1H3,(H,23,26)
InChIKey
PHEGRHAATVDUHL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3,4-Difluorophenyl)-2-[(3-ethyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-D]pyrimidin-2-YL)sulfanyl]acetamide
CAS: 578749-34-5
CID: 3740839
Formula: C20H19F2N3O2S2
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass435.08867553
Monoisotopic Mass435.08867553
Topological Polar Surface Area115 Ų
Heavy Atom Count29
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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