5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid

C26H27N7O4S2 — CID 59117007

About 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid

5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid (PubChem CID 59117007) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid.

Molecular Properties

• Compound Name: 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
• PubChem CID: 59117007
• Molecular Formula: C26H27N7O4S2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.16
• IUPAC Name: 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid
• SMILES: O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(S(=O)O)s2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C26H27N7O4S2/c34-24(28-25-29-31-32-30-25)20-8-6-17(7-9-20)16-33(26(35)27-22-14-15-23(38-22)39(36)37)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h6-15,18H,1-5,16H2,(H,27,35)(H,36,37)(H2,28,29,30,31,32,34)
• InChIKey: VTYCYSIOASVAJZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid?

The IUPAC name of 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid (CID 59117007) is 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid.

What is the SMILES notation for 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid?

The canonical SMILES for 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(S(=O)O)s2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid?

The InChIKey is VTYCYSIOASVAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c34-24(28-25-29-31-32-30-25)20-8-6-17(7-9-20)16-33(26(35)27-22-14-15-23(38-22)39(36)37)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h6-15,18H,1-5,16H2,(H,27,35)(H,36,37)(H2,28,29,30,31,32,34).

What are the key properties of 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid?

5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid has a molecular weight of 565.68 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4-cyclohexylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]thiophene-2-sulfinic acid is sourced from PubChem (CID 59117007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).