8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

C17H11Cl2NOS2 — CID 14666702

IUPAC8,14-dichloro-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)c2n1CC(Cl)Sc1ccsc1-2
InChIInChI=1S/C17H11Cl2NOS2/c18-12-8-11(10-4-2-1-3-5-10)17(21)20-9-14(19)23-13-6-7-22-16(13)15(12)20/h1-8,14H,9H2
InChIKeyRUCDCUPZCHMYGO-UHFFFAOYSA-N
MW380.32 g/mol
LogP5.57
Rot. Bonds1

About 8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one

8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (PubChem CID 14666702) has the molecular formula C17H11Cl2NOS2 and a molecular weight of 380.32 g/mol. Its IUPAC name is 8,14-dichloro-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 Name8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
PubChem CID14666702
Molecular FormulaC17H11Cl2NOS2
Molecular Weight380.32 g/mol
Exact Mass378.97
IUPAC Name8,14-dichloro-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)c2n1CC(Cl)Sc1ccsc1-2
InChIInChI=1S/C17H11Cl2NOS2/c18-12-8-11(10-4-2-1-3-5-10)17(21)20-9-14(19)23-13-6-7-22-16(13)15(12)20/h1-8,14H,9H2
InChIKeyRUCDCUPZCHMYGO-UHFFFAOYSA-N
XLogP5.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.32
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8,14-dichloro-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 8,14-dichloro-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 8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one (CID 14666702) is 8,14-dichloro-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 8,14-dichloro-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 8,14-dichloro-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)c2n1CC(Cl)Sc1ccsc1-2.
What is the InChIKey of 8,14-dichloro-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 RUCDCUPZCHMYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NOS2/c18-12-8-11(10-4-2-1-3-5-10)17(21)20-9-14(19)23-13-6-7-22-16(13)15(12)20/h1-8,14H,9H2.
What are the key properties of 8,14-dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one?
8,14-dichloro-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 380.32 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dichloro-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 14666702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).