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-methylbenzimidazol-2-one

C26H19ClN6OS — CID 14851876

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-methylbenzimidazol-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H19ClN6OS/c1-16-29-30-23-15-28-24(18-9-3-4-10-20(18)27)19-14-17(35-25(19)33(16)23)8-7-13-32-22-12-6-5-11-21(22)31(2)26(32)34/h3-6,9-12,14H,13,15H2,1-2H3
InChIKeyXQDKFZYQNGLBOC-UHFFFAOYSA-N
MW499.00 g/mol
LogP4.35
Rot. Bonds2

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-methylbenzimidazol-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-methylbenzimidazol-2-one (PubChem CID 14851876) has the molecular formula C26H19ClN6OS and a molecular weight of 499.00 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-methylbenzimidazol-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-methylbenzimidazol-2-one
PubChem CID14851876
Molecular FormulaC26H19ClN6OS
Molecular Weight499.00 g/mol
Exact Mass498.10
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-methylbenzimidazol-2-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)n(C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H19ClN6OS/c1-16-29-30-23-15-28-24(18-9-3-4-10-20(18)27)19-14-17(35-25(19)33(16)23)8-7-13-32-22-12-6-5-11-21(22)31(2)26(32)34/h3-6,9-12,14H,13,15H2,1-2H3
InChIKeyXQDKFZYQNGLBOC-UHFFFAOYSA-N
XLogP4.35
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.35
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-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-2-one (CID 14851876) 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-methylbenzimidazol-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-methylbenzimidazol-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-methylbenzimidazol-2-one is Cc1nnc2n1-c1sc(C#CCn3c(=O)n(C)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-methylbenzimidazol-2-one?
The InChIKey is XQDKFZYQNGLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6OS/c1-16-29-30-23-15-28-24(18-9-3-4-10-20(18)27)19-14-17(35-25(19)33(16)23)8-7-13-32-22-12-6-5-11-21(22)31(2)26(32)34/h3-6,9-12,14H,13,15H2,1-2H3.
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-methylbenzimidazol-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-methylbenzimidazol-2-one has a molecular weight of 499.00 g/mol, XLogP of 4.35, 2 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-methylbenzimidazol-2-one is sourced from PubChem (CID 14851876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).