(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C21H28N2O4S — CID 27522733

IUPAC(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CC1
InChIInChI=1S/C21H28N2O4S/c1-5-14-12(4)28-20(17(14)19(25)22-13-6-7-13)23-18(24)15-8-10(2)11(3)9-16(15)21(26)27/h13,15-16H,5-9H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m0/s1
InChIKeyIPGQQYQCIHVJOH-JKSUJKDBSA-N
MW404.53 g/mol
LogP3.90
Rot. Bonds6

About (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27522733) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27522733
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CC1
InChIInChI=1S/C21H28N2O4S/c1-5-14-12(4)28-20(17(14)19(25)22-13-6-7-13)23-18(24)15-8-10(2)11(3)9-16(15)21(26)27/h13,15-16H,5-9H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m0/s1
InChIKeyIPGQQYQCIHVJOH-JKSUJKDBSA-N
XLogP3.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27527054
4-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 6465710
N-[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17173725
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
trans-(1S,2S)-2-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1220036
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
(1R,6R)-6-[[4-ethyl-5-methyl-3-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524746
2-[[4-ethyl-3-[(2-methoxyphenyl)carbamoyl]-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377236
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
N-[3-(cyclohexylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373078

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27522733) is (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CCc1c(C)sc(NC(=O)[C@H]2CC(C)=C(C)C[C@H]2C(=O)O)c1C(=O)NC1CC1.
What is the InChIKey of (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IPGQQYQCIHVJOH-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-14-12(4)28-20(17(14)19(25)22-13-6-7-13)23-18(24)15-8-10(2)11(3)9-16(15)21(26)27/h13,15-16H,5-9H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 404.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27522733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).