(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C26H25NO5S — CID 29056225

IUPAC(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C26H25NO5S/c1-14-11-19(20(25(29)30)12-15(14)2)23(28)27-24-22(26(31)32-3)21(13-33-24)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13,19-20H,11-12H2,1-3H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyAZALBOXABMGNRY-PMACEKPBSA-N
MW463.56 g/mol
LogP5.74
Rot. Bonds5

About (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 29056225) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID29056225
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O
InChIInChI=1S/C26H25NO5S/c1-14-11-19(20(25(29)30)12-15(14)2)23(28)27-24-22(26(31)32-3)21(13-33-24)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13,19-20H,11-12H2,1-3H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKeyAZALBOXABMGNRY-PMACEKPBSA-N
XLogP5.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.74
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 (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-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

methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
CID 3249818
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476
(1R,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
(1R,6S)-6-[[4-(3,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2168531
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068
(1S,6S)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350067
methyl 4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 68756461
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
methyl 4-(2-chlorophenyl)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]thiophene-3-carboxylate
CID 3552609
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 29056225) is (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AZALBOXABMGNRY-PMACEKPBSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-14-11-19(20(25(29)30)12-15(14)2)23(28)27-24-22(26(31)32-3)21(13-33-24)18-10-6-8-16-7-4-5-9-17(16)18/h4-10,13,19-20H,11-12H2,1-3H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 29056225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).