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

C28H23ClN4OS — CID 15084151

IUPAC7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1cc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C28H23ClN4OS/c1-16-11-18(12-19-14-28(3,4)34-26(16)19)9-10-20-13-22-25(21-7-5-6-8-23(21)29)30-15-24-32-31-17(2)33(24)27(22)35-20/h5-8,11-13H,14-15H2,1-4H3
InChIKeyZPNHTHYJDXMSOP-UHFFFAOYSA-N
MW499.04 g/mol
LogP6.06
Rot. Bonds1

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

7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 15084151) has the molecular formula C28H23ClN4OS and a molecular weight of 499.04 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID15084151
Molecular FormulaC28H23ClN4OS
Molecular Weight499.04 g/mol
Exact Mass498.13
IUPAC Name7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1cc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C28H23ClN4OS/c1-16-11-18(12-19-14-28(3,4)34-26(16)19)9-10-20-13-22-25(21-7-5-6-8-23(21)29)30-15-24-32-31-17(2)33(24)27(22)35-20/h5-8,11-13H,14-15H2,1-4H3
InChIKeyZPNHTHYJDXMSOP-UHFFFAOYSA-N
XLogP6.06
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 15084151) is 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1cc(C#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)cc2c1OC(C)(C)C2.
What is the InChIKey of 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is ZPNHTHYJDXMSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4OS/c1-16-11-18(12-19-14-28(3,4)34-26(16)19)9-10-20-13-22-25(21-7-5-6-8-23(21)29)30-15-24-32-31-17(2)33(24)27(22)35-20/h5-8,11-13H,14-15H2,1-4H3.
What are the key properties of 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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 499.04 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-13-methyl-4-[2-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)ethynyl]-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 15084151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).