5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C26H39NO4S — CID 134423977

IUPAC5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESC=C(CC(C)(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C26H39NO4S/c1-16-6-8-18(9-7-16)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)17(2)15-26(3,4)5/h14,16,18-20,28H,2,6-13,15H2,1,3-5H3,(H,30,31)
InChIKeyOFQBHSUNCLQGJD-UHFFFAOYSA-N
MW461.67 g/mol
LogP6.36
Rot. Bonds6

About 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 134423977) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID134423977
Molecular FormulaC26H39NO4S
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Name5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESC=C(CC(C)(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1
InChIInChI=1S/C26H39NO4S/c1-16-6-8-18(9-7-16)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)17(2)15-26(3,4)5/h14,16,18-20,28H,2,6-13,15H2,1,3-5H3,(H,30,31)
InChIKeyOFQBHSUNCLQGJD-UHFFFAOYSA-N
XLogP6.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[4-[[hydroxymethoxy(methyl)phosphoryl]methyl]phenyl]thiophene-2-carboxylic acid
CID 67985999
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
ethanol;3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-iminocyclohexen-1-yl)thiophene-2-carboxylic acid
CID 159114006
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
CID 59752348
CID 59752348
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
5-(4,4-dimethylcyclohexyl)-3-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;prop-1-en-2-ol
CID 143324677
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[(4E)-4-phenylmethoxyiminocyclohexen-1-yl]thiophene-2-carboxylic acid
CID 11963274

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 134423977) is 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is C=C(CC(C)(C)C)c1cc(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c(C(=O)O)s1.
What is the InChIKey of 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is OFQBHSUNCLQGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-16-6-8-18(9-7-16)24(29)27(19-10-12-20(28)13-11-19)21-14-22(32-23(21)25(30)31)17(2)15-26(3,4)5/h14,16,18-20,28H,2,6-13,15H2,1,3-5H3,(H,30,31).
What are the key properties of 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 461.67 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 134423977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).