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

IUPAC5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)C(C)(C)c1ccc(-n2c(CCCc3ccc(C(=O)O)s3)c(O)n(S(=O)(=O)c3ccccc3)c2=O)cc1
InChIInChI=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)
InChIKeyAKPCLSNMZMSSPN-UHFFFAOYSA-N
MW612.77 g/mol
LogP5.35
Rot. Bonds13

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 Name5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid
PubChem CID90708679
Molecular FormulaC31H36N2O7S2
Molecular Weight612.77 g/mol
Exact Mass612.20
IUPAC Name5-[3-[1-(benzenesulfonyl)-5-hydroxy-3-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]-2-oxoimidazol-4-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCC(O)C(C)(C)c1ccc(-n2c(CCCc3ccc(C(=O)O)s3)c(O)n(S(=O)(=O)c3ccccc3)c2=O)cc1
InChIInChI=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)
InChIKeyAKPCLSNMZMSSPN-UHFFFAOYSA-N
XLogP5.35
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).