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

C25H21ClN4OS — CID 15084160

About 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 15084160) has the molecular formula C25H21ClN4OS and a molecular weight of 460.99 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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 Name: 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• PubChem CID: 15084160
• Molecular Formula: C25H21ClN4OS
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.11
• IUPAC Name: 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• SMILES: Cc1nnc2n1-c1sc(CCc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C25H21ClN4OS/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,6,8,10-11,14H2,1H3
• InChIKey: YYFIKPSELURJMZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 52.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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)ethyl]-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 15084160) is 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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)ethyl]-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)ethyl]-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(CCc3ccc4c(c3)CCO4)cc1C(c1ccccc1Cl)=NC2.

What is the InChIKey of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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 YYFIKPSELURJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS/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,6,8,10-11,14H2,1H3.

What are the key properties of 7-(2-chlorophenyl)-4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-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)ethyl]-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 460.99 g/mol, XLogP of 5.36, 4 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)ethyl]-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 15084160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).