(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H27NO5S — CID 1002802

IUPAC(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(16-11-10-13(2)14(3)12-16)15(4)31-22(20)25-21(26)17-8-6-7-9-18(17)23(27)28/h6-7,10-12,17-18H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyBILTULWMNASAJV-QZTJIDSGSA-N
MW441.55 g/mol
LogP5.12
Rot. Bonds6

About (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1002802) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1002802
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(16-11-10-13(2)14(3)12-16)15(4)31-22(20)25-21(26)17-8-6-7-9-18(17)23(27)28/h6-7,10-12,17-18H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1
InChIKeyBILTULWMNASAJV-QZTJIDSGSA-N
XLogP5.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
6-[[4-(4-ethoxyphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377155
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058294
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1002802) is (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BILTULWMNASAJV-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(16-11-10-13(2)14(3)12-16)15(4)31-22(20)25-21(26)17-8-6-7-9-18(17)23(27)28/h6-7,10-12,17-18H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1002802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).