6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C23H24N2O3S — CID 17377193

IUPAC6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C#N)C(C(=O)O)C1
InChIInChI=1S/C23H24N2O3S/c1-12-5-7-16(8-6-12)20-15(4)29-22(19(20)11-24)25-21(26)17-9-13(2)14(3)10-18(17)23(27)28/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZZRSVDNKCRYOFK-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.29
Rot. Bonds4

About 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 17377193) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID17377193
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C#N)C(C(=O)O)C1
InChIInChI=1S/C23H24N2O3S/c1-12-5-7-16(8-6-12)20-15(4)29-22(19(20)11-24)25-21(26)17-9-13(2)14(3)10-18(17)23(27)28/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZZRSVDNKCRYOFK-UHFFFAOYSA-N
XLogP5.29
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[(3-cyano-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40592367
cis-(1R,2S)-2-[[4-[4-[(2S)-butan-2-yl]phenyl]-3-cyano-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124717167
6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377975
(1R,2S,3S,4S)-3-[[3-cyano-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51705795
(1R,6R)-4-chloro-6-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802893
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
cis-(1R,2S)-2-[(3-cyano-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 868751
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
N-[4-(4-butan-2-ylphenyl)-3-cyano-5-methylthiophen-2-yl]butanamide
CID 4586733
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
3,4-dimethyl-6-[(5-methyl-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6467718

Frequently Asked Questions

What is the IUPAC name of 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 17377193) is 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C#N)C(C(=O)O)C1.
What is the InChIKey of 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZZRSVDNKCRYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-12-5-7-16(8-6-12)20-15(4)29-22(19(20)11-24)25-21(26)17-9-13(2)14(3)10-18(17)23(27)28/h5-8,17-18H,9-10H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-cyano-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17377193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).