5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

C15H22N2O3S — CID 123441802

IUPAC5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCNN(C(=O)C1CCC(C)CC1)c1cc(C)sc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-9-4-6-11(7-5-9)14(18)17(16-3)12-8-10(2)21-13(12)15(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,19,20)
InChIKeyAGYKJKPWEHFOEI-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.05
Rot. Bonds4

About 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 123441802) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
PubChem CID123441802
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILESCNN(C(=O)C1CCC(C)CC1)c1cc(C)sc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-9-4-6-11(7-5-9)14(18)17(16-3)12-8-10(2)21-13(12)15(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,19,20)
InChIKeyAGYKJKPWEHFOEI-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
CID 59752348
CID 59752348
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(4,4-dimethylpent-1-en-2-yl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 134423977
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962
CID 58664441
CID 58664441

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid (CID 123441802) is 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is CNN(C(=O)C1CCC(C)CC1)c1cc(C)sc1C(=O)O.
What is the InChIKey of 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is AGYKJKPWEHFOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-9-4-6-11(7-5-9)14(18)17(16-3)12-8-10(2)21-13(12)15(19)20/h8-9,11,16H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid?
5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[methylamino-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 123441802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).