7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid

C23H14Cl3N5O3S — CID 67727830

About 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid

7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid (PubChem CID 67727830) has the molecular formula C23H14Cl3N5O3S and a molecular weight of 546.82 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
• PubChem CID: 67727830
• Molecular Formula: C23H14Cl3N5O3S
• Molecular Weight: 546.82 g/mol
• Exact Mass: 544.99
• IUPAC Name: 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
• SMILES: O=C(NCc1nnc2n1-c1sc(C(=O)O)cc1C(c1ccccc1Cl)=NC2)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H14Cl3N5O3S/c24-14-4-2-1-3-12(14)20-13-8-17(23(33)34)35-22(13)31-18(9-27-20)29-30-19(31)10-28-21(32)11-5-6-15(25)16(26)7-11/h1-8H,9-10H2,(H,28,32)(H,33,34)
• InChIKey: OVHXVMLNDGZBJZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.82
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid?

The IUPAC name of 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid (CID 67727830) is 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid.

What is the SMILES notation for 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid?

The canonical SMILES for 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid is O=C(NCc1nnc2n1-c1sc(C(=O)O)cc1C(c1ccccc1Cl)=NC2)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid?

The InChIKey is OVHXVMLNDGZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3N5O3S/c24-14-4-2-1-3-12(14)20-13-8-17(23(33)34)35-22(13)31-18(9-27-20)29-30-19(31)10-28-21(32)11-5-6-15(25)16(26)7-11/h1-8H,9-10H2,(H,28,32)(H,33,34).

What are the key properties of 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid?

7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid has a molecular weight of 546.82 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chlorophenyl)-13-[[(3,4-dichlorobenzoyl)amino]methyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 67727830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).