3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C30H34N4O6S2 — CID 56645400

About 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 56645400) has the molecular formula C30H34N4O6S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 56645400
• Molecular Formula: C30H34N4O6S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.19
• IUPAC Name: 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C30H34N4O6S2/c35-28-20-33(42(38,39)23-11-12-27(31-18-23)32-13-15-40-16-14-32)19-25(21-7-3-1-4-8-21)34(28)24-17-26(41-29(24)30(36)37)22-9-5-2-6-10-22/h2,5-6,9-12,17-18,21,25H,1,3-4,7-8,13-16,19-20H2,(H,36,37)/t25-/m0/s1
• InChIKey: YNFWJVMTKHDRNW-VWLOTQADSA-N
• XLogP: 4.33
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The IUPAC name of 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 56645400) is 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccc(N3CCOCC3)nc2)C[C@H]1C1CCCCC1.

What is the InChIKey of 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

The InChIKey is YNFWJVMTKHDRNW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N4O6S2/c35-28-20-33(42(38,39)23-11-12-27(31-18-23)32-13-15-40-16-14-32)19-25(21-7-3-1-4-8-21)34(28)24-17-26(41-29(24)30(36)37)22-9-5-2-6-10-22/h2,5-6,9-12,17-18,21,25H,1,3-4,7-8,13-16,19-20H2,(H,36,37)/t25-/m0/s1.

What are the key properties of 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?

3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclohexyl-4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 56645400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).