5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid

C31H36N2O7S2 — CID 90708679

About 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid

5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 90708679) has the molecular formula C31H36N2O7S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 90708679
• Molecular Formula: C31H36N2O7S2
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.20
• IUPAC Name: 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid
• SMILES: CCCCC(O)C(C)(C)c1ccc(-n2c(CCCc3ccc(C(=O)O)s3)c(O)n(S(=O)(=O)c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C31H36N2O7S2/c1-4-5-14-27(34)31(2,3)21-15-17-22(18-16-21)32-25(13-9-10-23-19-20-26(41-23)29(36)37)28(35)33(30(32)38)42(39,40)24-11-7-6-8-12-24/h6-8,11-12,15-20,27,34-35H,4-5,9-10,13-14H2,1-3H3,(H,36,37)
• InChIKey: AKPCLSNMZMSSPN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 138.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid (CID 90708679) is 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid is CCCCC(O)C(C)(C)c1ccc(-n2c(CCCc3ccc(C(=O)O)s3)c(O)n(S(=O)(=O)c3ccccc3)c2=O)cc1.

What is the InChIKey of 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is AKPCLSNMZMSSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7S2/c1-4-5-14-27(34)31(2,3)21-15-17-22(18-16-21)32-25(13-9-10-23-19-20-26(41-23)29(36)37)28(35)33(30(32)38)42(39,40)24-11-7-6-8-12-24/h6-8,11-12,15-20,27,34-35H,4-5,9-10,13-14H2,1-3H3,(H,36,37).

What are the key properties of 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 612.77 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90708679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).