3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

C26H30N4O4S — CID 25024697

IUPAC3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3cn(C)cn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H30N4O4S/c1-4-30(25(32)18-7-5-16(2)6-8-18)21-13-22(35-23(21)26(33)34)17-9-11-19(12-10-17)28-24(31)20-14-29(3)15-27-20/h9-16,18H,4-8H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyPQYFWTQRZKPTOV-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.28
Rot. Bonds7

About 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid

3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 25024697) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID25024697
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3cn(C)cn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H30N4O4S/c1-4-30(25(32)18-7-5-16(2)6-8-18)21-13-22(35-23(21)26(33)34)17-9-11-19(12-10-17)28-24(31)20-14-29(3)15-27-20/h9-16,18H,4-8H2,1-3H3,(H,28,31)(H,33,34)
InChIKeyPQYFWTQRZKPTOV-UHFFFAOYSA-N
XLogP5.28
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid (CID 25024697) is 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is CCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3cn(C)cn3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is PQYFWTQRZKPTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-30(25(32)18-7-5-16(2)6-8-18)21-13-22(35-23(21)26(33)34)17-9-11-19(12-10-17)28-24(31)20-14-29(3)15-27-20/h9-16,18H,4-8H2,1-3H3,(H,28,31)(H,33,34).
What are the key properties of 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid?
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 494.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).