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FT001

CAT: 0127-BUP12327-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12327-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1778655-51-8
Purity
=98%
Smiles
C(=O)(N1C=2C(N(C(C)=O)[C@@H](C)C1)=CC=C(C2)C3=CC=C(C=C3)N4CCS(=O)(=O)CC4)C5CC5

Chemical Information

CID 118079501
CAS Number1778655-51-8
PubChem CID118079501
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
Molecular FormulaC25H29N3O4S
Molecular Weight467.6
XLogP2.2
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity845
SMILES
C[C@H]1CN(C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)N4CCS(=O)(=O)CC4)C(=O)C5CC5
InChI
InChI=1S/C25H29N3O4S/c1-17-16-27(25(30)20-3-4-20)24-15-21(7-10-23(24)28(17)18(2)29)19-5-8-22(9-6-19)26-11-13-33(31,32)14-12-26/h5-10,15,17,20H,3-4,11-14,16H2,1-2H3/t17-/m0/s1
InChIKey
BRFIYWZYWCKGBC-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of CID 118079501
CAS: 1778655-51-8
CID: 118079501
Formula: C25H29N3O4S
MW: 467.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.6
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass467.18787759
Monoisotopic Mass467.18787759
Topological Polar Surface Area86.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity845
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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