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

C32H38N4O5S2 — CID 123850094

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

3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 123850094) has the molecular formula C32H38N4O5S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• PubChem CID: 123850094
• Molecular Formula: C32H38N4O5S2
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
• SMILES: CC1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)C(C)(C3CCCCC3)C2)cn1
• InChI: InChI=1S/C32H38N4O5S2/c1-22-10-9-17-35(22)28-16-15-25(19-33-28)43(40,41)34-20-29(37)36(32(2,21-34)24-13-7-4-8-14-24)26-18-27(42-30(26)31(38)39)23-11-5-3-6-12-23/h3,5-6,11-12,15-16,18-19,22,24H,4,7-10,13-14,17,20-21H2,1-2H3,(H,38,39)
• InChIKey: QMMYIMIDEADUFB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 123850094) is 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCCN1c1ccc(S(=O)(=O)N2CC(=O)N(c3cc(-c4ccccc4)sc3C(=O)O)C(C)(C3CCCCC3)C2)cn1.

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

The InChIKey is QMMYIMIDEADUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5S2/c1-22-10-9-17-35(22)28-16-15-25(19-33-28)43(40,41)34-20-29(37)36(32(2,21-34)24-13-7-4-8-14-24)26-18-27(42-30(26)31(38)39)23-11-5-3-6-12-23/h3,5-6,11-12,15-16,18-19,22,24H,4,7-10,13-14,17,20-21H2,1-2H3,(H,38,39).

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

3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 622.81 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclohexyl-2-methyl-4-[[6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]sulfonyl]-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 123850094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).