12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one

C19H10ClN3OS — CID 46227287

IUPAC12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one
SMILESO=c1c2ccccc2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12
InChIInChI=1S/C19H10ClN3OS/c20-12-7-5-11(6-8-12)14-9-25-18-16(14)17-22-15-4-2-1-3-13(15)19(24)23(17)10-21-18/h1-10H
InChIKeyQYRNIOHHTWQPLF-UHFFFAOYSA-N
MW363.83 g/mol
LogP4.78
Rot. Bonds1

About 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one

12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one (PubChem CID 46227287) has the molecular formula C19H10ClN3OS and a molecular weight of 363.83 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one
PubChem CID46227287
Molecular FormulaC19H10ClN3OS
Molecular Weight363.83 g/mol
Exact Mass363.02
IUPAC Name12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one
SMILESO=c1c2ccccc2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12
InChIInChI=1S/C19H10ClN3OS/c20-12-7-5-11(6-8-12)14-9-25-18-16(14)17-22-15-4-2-1-3-13(15)19(24)23(17)10-21-18/h1-10H
InChIKeyQYRNIOHHTWQPLF-UHFFFAOYSA-N
XLogP4.78
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-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 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one?
The IUPAC name of 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one (CID 46227287) is 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one.
What is the SMILES notation for 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one?
The canonical SMILES for 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one is O=c1c2ccccc2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12.
What is the InChIKey of 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one?
The InChIKey is QYRNIOHHTWQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN3OS/c20-12-7-5-11(6-8-12)14-9-25-18-16(14)17-22-15-4-2-1-3-13(15)19(24)23(17)10-21-18/h1-10H.
What are the key properties of 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one?
12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one has a molecular weight of 363.83 g/mol, XLogP of 4.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-14-thia-1,9,16-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9,11(15),12,16-heptaen-2-one is sourced from PubChem (CID 46227287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).