5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

C22H26FNO3S — CID 11429593

IUPAC5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(F)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H26FNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27)
InChIKeySGYJMVDFQDUQMR-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.82
Rot. Bonds5

About 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid

5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (PubChem CID 11429593) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
PubChem CID11429593
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
SMILESCC1CCC(C(=O)N(c2sc(-c3ccc(F)cc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C22H26FNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27)
InChIKeySGYJMVDFQDUQMR-UHFFFAOYSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869749
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
CID 58869730
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11997625
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
CID 68800430
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
4-methyl-N-(5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 91384838
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
5-(4-fluorophenyl)-3-[[(4R)-4-methylcyclohexene-1-carbonyl]-propan-2-ylamino]thiophene-2-carboxylic acid
CID 59752331
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid (CID 11429593) is 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is CC1CCC(C(=O)N(c2sc(-c3ccc(F)cc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
The InChIKey is SGYJMVDFQDUQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-13(2)24(20(25)16-6-4-14(3)5-7-16)21-18(22(26)27)12-19(28-21)15-8-10-17(23)11-9-15/h8-14,16H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid?
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 11429593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).