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LEM-14-1189

CAT: 0607-BA4875-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4875-5Size:5 mg
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CAS Number
2987501-17-5
Molecular Formula
C35H34N6O5S2
Molecular Weight
682.81
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

N-[3-[bis[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl]-1-oxoisochromene-3-carboxamide
CAS Number2987501-17-5
PubChem CID137796293
IUPAC NameN-[3-[bis[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl]-1-oxoisochromene-3-carboxamide
Molecular FormulaC35H34N6O5S2
Molecular Weight682.8
XLogP5.3
Topological Polar Surface Area198
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1350
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CN(CCCNC(=O)C4=CC5=CC=CC=C5C(=O)O4)CC6=NC7=C(C8=C(S7)CCCC8)C(=O)N6
InChI
InChI=1S/C35H34N6O5S2/c42-30(23-16-19-8-1-2-9-20(19)35(45)46-23)36-14-7-15-41(17-26-37-31(43)28-21-10-3-5-12-24(21)47-33(28)39-26)18-27-38-32(44)29-22-11-4-6-13-25(22)48-34(29)40-27/h1-2,8-9,16H,3-7,10-15,17-18H2,(H,36,42)(H,37,39,43)(H,38,40,44)
InChIKey
YLIXLTMOWMXIPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[bis[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl]-1-oxoisochromene-3-carboxamide
CAS: 2987501-17-5
CID: 137796293
Formula: C35H34N6O5S2
MW: 682.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.8
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass682.20321055
Monoisotopic Mass682.20321055
Topological Polar Surface Area198 Ų
Heavy Atom Count48
Formal Charge0
Complexity1350
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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