2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C22H25ClN2O4S — CID 17377477

IUPAC2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4S/c1-3-15-12(2)30-21(18(15)20(27)24-14-10-8-13(23)9-11-14)25-19(26)16-6-4-5-7-17(16)22(28)29/h8-11,16-17H,3-7H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOKWLPUNEHHOMGI-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.35
Rot. Bonds6

About 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 17377477) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID17377477
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O4S/c1-3-15-12(2)30-21(18(15)20(27)24-14-10-8-13(23)9-11-14)25-19(26)16-6-4-5-7-17(16)22(28)29/h8-11,16-17H,3-7H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeyOKWLPUNEHHOMGI-UHFFFAOYSA-N
XLogP5.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[4-ethyl-3-[(2-methoxyphenyl)carbamoyl]-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377236
(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524746
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 868751
(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522733
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105
2-[[(1R,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-ethyl-N-(2-methoxyphenyl)-5-methylthiophene-3-carboxamide
CID 28720118
2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040
N-(4-chlorophenyl)-4-methyl-2-[(2-methylcyclohexanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]furan-3-carboxamide
CID 142393497
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
2-[[4-[(4-chlorophenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22688975

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 17377477) is 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is OKWLPUNEHHOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-3-15-12(2)30-21(18(15)20(27)24-14-10-8-13(23)9-11-14)25-19(26)16-6-4-5-7-17(16)22(28)29/h8-11,16-17H,3-7H2,1-2H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 448.97 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17377477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).