7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C25H17ClN4OS — CID 15084150

IUPAC7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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#Cc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H17ClN4OS/c1-15-28-29-23-14-27-24(19-4-2-3-5-21(19)26)20-13-18(32-25(20)30(15)23)8-6-16-7-9-22-17(12-16)10-11-31-22/h2-5,7,9,12-13H,10-11,14H2,1H3
InChIKeyOHDKJLCMZRMSHN-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.98
Rot. Bonds1

About 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 15084150) has the molecular formula C25H17ClN4OS and a molecular weight of 456.96 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 Name7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID15084150
Molecular FormulaC25H17ClN4OS
Molecular Weight456.96 g/mol
Exact Mass456.08
IUPAC Name7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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#Cc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C25H17ClN4OS/c1-15-28-29-23-14-27-24(19-4-2-3-5-21(19)26)20-13-18(32-25(20)30(15)23)8-6-16-7-9-22-17(12-16)10-11-31-22/h2-5,7,9,12-13H,10-11,14H2,1H3
InChIKeyOHDKJLCMZRMSHN-UHFFFAOYSA-N
XLogP4.98
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 15084150) is 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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#Cc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 OHDKJLCMZRMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4OS/c1-15-28-29-23-14-27-24(19-4-2-3-5-21(19)26)20-13-18(32-25(20)30(15)23)8-6-16-7-9-22-17(12-16)10-11-31-22/h2-5,7,9,12-13H,10-11,14H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 456.96 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethynyl]-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 15084150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).