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

C25H17ClN6S — CID 14851862

IUPAC4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#CCn3cnc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H17ClN6S/c1-16-29-30-23-14-27-24(18-8-2-3-9-20(18)26)19-13-17(33-25(19)32(16)23)7-6-12-31-15-28-21-10-4-5-11-22(21)31/h2-5,8-11,13,15H,12,14H2,1H3
InChIKeyOZRSDKXTXHALOY-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.04
Rot. Bonds2

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

4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 14851862) has the molecular formula C25H17ClN6S and a molecular weight of 468.97 g/mol. Its IUPAC name is 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID14851862
Molecular FormulaC25H17ClN6S
Molecular Weight468.97 g/mol
Exact Mass468.09
IUPAC Name4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc2n1-c1sc(C#CCn3cnc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H17ClN6S/c1-16-29-30-23-14-27-24(18-8-2-3-9-20(18)26)19-13-17(33-25(19)32(16)23)7-6-12-31-15-28-21-10-4-5-11-22(21)31/h2-5,8-11,13,15H,12,14H2,1H3
InChIKeyOZRSDKXTXHALOY-UHFFFAOYSA-N
XLogP5.04
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 14851862) is 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc2n1-c1sc(C#CCn3cnc4ccccc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is OZRSDKXTXHALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6S/c1-16-29-30-23-14-27-24(18-8-2-3-9-20(18)26)19-13-17(33-25(19)32(16)23)7-6-12-31-15-28-21-10-4-5-11-22(21)31/h2-5,8-11,13,15H,12,14H2,1H3.
What are the key properties of 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 468.97 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzimidazol-1-yl)prop-1-ynyl]-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 14851862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).