3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid

C32H34N4O5S2 — CID 152768445

About 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid (PubChem CID 152768445) has the molecular formula C32H34N4O5S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid
• PubChem CID: 152768445
• Molecular Formula: C32H34N4O5S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.20
• IUPAC Name: 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid
• SMILES: C/C=C\C=C\C=C\c1cc(N2C(=O)CN(S(=O)(=O)c3ccc(-c4ccncc4)nc3)C[C@H]2C2CCCCC2)c(C(=O)O)s1
• InChI: InChI=1S/C32H34N4O5S2/c1-2-3-4-5-9-12-25-19-28(31(42-25)32(38)39)36-29(24-10-7-6-8-11-24)21-35(22-30(36)37)43(40,41)26-13-14-27(34-20-26)23-15-17-33-18-16-23/h2-5,9,12-20,24,29H,6-8,10-11,21-22H2,1H3,(H,38,39)/b3-2-,5-4+,12-9+/t29-/m0/s1
• InChIKey: UMKDHTJPCOFMIZ-FHFKRCEKSA-N
• XLogP: 6.04
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid (CID 152768445) is 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid is C/C=C\C=C\C=C\c1cc(N2C(=O)CN(S(=O)(=O)c3ccc(-c4ccncc4)nc3)C[C@H]2C2CCCCC2)c(C(=O)O)s1.

What is the InChIKey of 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid?

The InChIKey is UMKDHTJPCOFMIZ-FHFKRCEKSA-N. The full InChI is InChI=1S/C32H34N4O5S2/c1-2-3-4-5-9-12-25-19-28(31(42-25)32(38)39)36-29(24-10-7-6-8-11-24)21-35(22-30(36)37)43(40,41)26-13-14-27(34-20-26)23-15-17-33-18-16-23/h2-5,9,12-20,24,29H,6-8,10-11,21-22H2,1H3,(H,38,39)/b3-2-,5-4+,12-9+/t29-/m0/s1.

What are the key properties of 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid?

3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid has a molecular weight of 618.78 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-6-oxo-4-[(6-pyridin-4-yl-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-[(1E,3E,5Z)-hepta-1,3,5-trienyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 152768445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).