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

C17H12ClNOS2 — CID 14666717

IUPAC14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)cc(Cl)c2n1CCSc1ccsc1-2
InChIInChI=1S/C17H12ClNOS2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-21-14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2
InChIKeyURNMQKOYRMAJLQ-UHFFFAOYSA-N
MW345.88 g/mol
LogP5.00
Rot. Bonds1

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

14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (PubChem CID 14666717) has the molecular formula C17H12ClNOS2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one.

Molecular Properties

Compound Name14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
PubChem CID14666717
Molecular FormulaC17H12ClNOS2
Molecular Weight345.88 g/mol
Exact Mass345.00
IUPAC Name14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
SMILESO=c1c(-c2ccccc2)cc(Cl)c2n1CCSc1ccsc1-2
InChIInChI=1S/C17H12ClNOS2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-21-14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2
InChIKeyURNMQKOYRMAJLQ-UHFFFAOYSA-N
XLogP5.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.88
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The IUPAC name of 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (CID 14666717) is 14-chloro-12-phenyl-3,7-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-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The canonical SMILES for 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is O=c1c(-c2ccccc2)cc(Cl)c2n1CCSc1ccsc1-2.
What is the InChIKey of 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
The InChIKey is URNMQKOYRMAJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS2/c18-13-10-12(11-4-2-1-3-5-11)17(20)19-7-9-21-14-6-8-22-16(14)15(13)19/h1-6,8,10H,7,9H2.
What are the key properties of 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one has a molecular weight of 345.88 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one is sourced from PubChem (CID 14666717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).