ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

C28H30N2O4S — CID 110503642

IUPACethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)c3ccccc3n2CC)sc(C)c1-c1ccc(OCC)cc1
InChIInChI=1S/C28H30N2O4S/c1-6-30-22-12-10-9-11-21(22)17(4)25(30)26(31)29-27-24(28(32)34-8-3)23(18(5)35-27)19-13-15-20(16-14-19)33-7-2/h9-16H,6-8H2,1-5H3,(H,29,31)
InChIKeyWSELILAXFSNYEJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.83
Rot. Bonds8

About ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 110503642) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID110503642
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Nameethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(C)c3ccccc3n2CC)sc(C)c1-c1ccc(OCC)cc1
InChIInChI=1S/C28H30N2O4S/c1-6-30-22-12-10-9-11-21(22)17(4)25(30)26(31)29-27-24(28(32)34-8-3)23(18(5)35-27)19-13-15-20(16-14-19)33-7-2/h9-16H,6-8H2,1-5H3,(H,29,31)
InChIKeyWSELILAXFSNYEJ-UHFFFAOYSA-N
XLogP6.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate 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-[(1-butyl-3-methylindole-2-carbonyl)amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110503561
4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503643
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
dimethyl 5-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503972
ethyl 2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 110504013
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1047804
N-(3,5-dichlorophenyl)-1-ethyl-3-methylindole-2-carboxamide
CID 110501443
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
5-ethoxy-1-ethyl-3-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)indole-2-carboxamide
CID 110503961
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (CID 110503642) is ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(C)c3ccccc3n2CC)sc(C)c1-c1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is WSELILAXFSNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-6-30-22-12-10-9-11-21(22)17(4)25(30)26(31)29-27-24(28(32)34-8-3)23(18(5)35-27)19-13-15-20(16-14-19)33-7-2/h9-16H,6-8H2,1-5H3,(H,29,31).
What are the key properties of ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 110503642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).