14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

C17H12ClNO2S2 — CID 14666684

IUPAC14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)cc(Cl)c2n1CCS(=O)c1ccsc1-2
InChIInChI=1S/C17H12ClNO2S2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-23(21)14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2
InChIKeyVSHNABZOTLDMPU-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.02
Rot. Bonds1

About 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (PubChem CID 14666684) has the molecular formula C17H12ClNO2S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
PubChem CID14666684
Molecular FormulaC17H12ClNO2S2
Molecular Weight361.88 g/mol
Exact Mass361.00
IUPAC Name14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)cc(Cl)c2n1CCS(=O)c1ccsc1-2
InChIInChI=1S/C17H12ClNO2S2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-23(21)14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2
InChIKeyVSHNABZOTLDMPU-UHFFFAOYSA-N
XLogP4.02
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The IUPAC name of 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (CID 14666684) is 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one.
What is the SMILES notation for 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The canonical SMILES for 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is O=c1c(-c2ccccc2)cc(Cl)c2n1CCS(=O)c1ccsc1-2.
What is the InChIKey of 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The InChIKey is VSHNABZOTLDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2S2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-23(21)14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2.
What are the key properties of 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one has a molecular weight of 361.88 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is sourced from PubChem (CID 14666684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).