1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one

C31H21ClN6OS — CID 14851887

IUPAC1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(-c4ccccc4)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H21ClN6OS/c1-20-34-35-28-19-33-29(23-13-5-6-14-25(23)32)24-18-22(40-30(24)37(20)28)12-9-17-36-26-15-7-8-16-27(26)38(31(36)39)21-10-3-2-4-11-21/h2-8,10-11,13-16,18H,17,19H2,1H3
InChIKeyUJCMEXWIPFPQJP-UHFFFAOYSA-N
MW561.07 g/mol
LogP5.80
Rot. Bonds3

About 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one

1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one (PubChem CID 14851887) has the molecular formula C31H21ClN6OS and a molecular weight of 561.07 g/mol. Its IUPAC name is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one
PubChem CID14851887
Molecular FormulaC31H21ClN6OS
Molecular Weight561.07 g/mol
Exact Mass560.12
IUPAC Name1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(-c4ccccc4)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H21ClN6OS/c1-20-34-35-28-19-33-29(23-13-5-6-14-25(23)32)24-18-22(40-30(24)37(20)28)12-9-17-36-26-15-7-8-16-27(26)38(31(36)39)21-10-3-2-4-11-21/h2-8,10-11,13-16,18H,17,19H2,1H3
InChIKeyUJCMEXWIPFPQJP-UHFFFAOYSA-N
XLogP5.80
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.07
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one?
The IUPAC name of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one (CID 14851887) is 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one?
The canonical SMILES for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one is Cc1nnc2n1-c1sc(C#CCn3c(=O)n(-c4ccccc4)c4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one?
The InChIKey is UJCMEXWIPFPQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN6OS/c1-20-34-35-28-19-33-29(23-13-5-6-14-25(23)32)24-18-22(40-30(24)37(20)28)12-9-17-36-26-15-7-8-16-27(26)38(31(36)39)21-10-3-2-4-11-21/h2-8,10-11,13-16,18H,17,19H2,1H3.
What are the key properties of 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one?
1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one has a molecular weight of 561.07 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3-phenylbenzimidazol-2-one is sourced from PubChem (CID 14851887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).