2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid

C23H29NO3S — CID 58869730

IUPAC2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
SMILESCCC1CCC(C(=O)N(c2sc(-c3ccccc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C23H29NO3S/c1-4-16-10-12-18(13-11-16)21(25)24(15(2)3)22-19(23(26)27)14-20(28-22)17-8-6-5-7-9-17/h5-9,14-16,18H,4,10-13H2,1-3H3,(H,26,27)
InChIKeyJAAJASHEFOCCMW-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.07
Rot. Bonds6

About 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid

2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid (PubChem CID 58869730) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
PubChem CID58869730
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid
SMILESCCC1CCC(C(=O)N(c2sc(-c3ccccc3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C23H29NO3S/c1-4-16-10-12-18(13-11-16)21(25)24(15(2)3)22-19(23(26)27)14-20(28-22)17-8-6-5-7-9-17/h5-9,14-16,18H,4,10-13H2,1-3H3,(H,26,27)
InChIKeyJAAJASHEFOCCMW-UHFFFAOYSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869749
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
ethyl 2-[3-cyclohexylpropanoyl(propan-2-yl)amino]-5-phenylthiophene-3-carboxylate
CID 58869714
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
4-methyl-N-(5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 91384838
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
CID 69365829
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
ethenyl 2-[(4-methylcyclohexanecarbonyl)-[1-(4-methylcyclohexanecarbonyl)piperidin-4-yl]amino]-5-phenylthiophene-3-carboxylate
CID 143070301

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid (CID 58869730) is 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid is CCC1CCC(C(=O)N(c2sc(-c3ccccc3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid?
The InChIKey is JAAJASHEFOCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-4-16-10-12-18(13-11-16)21(25)24(15(2)3)22-19(23(26)27)14-20(28-22)17-8-6-5-7-9-17/h5-9,14-16,18H,4,10-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid?
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 58869730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).