ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate

C27H28N2O3S — CID 110503622

IUPACethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2ccccc2n1CC
InChIInChI=1S/C27H28N2O3S/c1-6-29-22-11-9-8-10-20(22)18(5)24(29)25(30)28-26-23(27(31)32-7-2)21(15-33-26)19-13-12-16(3)17(4)14-19/h8-15H,6-7H2,1-5H3,(H,28,30)
InChIKeyHPZVYVKVBXMLJQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP6.74
Rot. Bonds6

About ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 110503622) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID110503622
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2ccccc2n1CC
InChIInChI=1S/C27H28N2O3S/c1-6-29-22-11-9-8-10-20(22)18(5)24(29)25(30)28-26-23(27(31)32-7-2)21(15-33-26)19-13-12-16(3)17(4)14-19/h8-15H,6-7H2,1-5H3,(H,28,30)
InChIKeyHPZVYVKVBXMLJQ-UHFFFAOYSA-N
XLogP6.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 110503901
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 110503541
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
ethyl 4-(4-ethoxyphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 110503642
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
4-O-ethyl 2-O-(2-methylpropyl) 5-[(1-ethyl-3-methylindole-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110503643
ethyl 2-(naphthalene-2-carbonylamino)-4-(3,4,5-trimethylphenyl)thiophene-3-carboxylate
CID 4078761
ethyl 2-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 19225743
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
methyl 2-[(5-chloro-1-ethyl-3-methylindole-2-carbonyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 110503934

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate (CID 110503622) is ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1c(C)c2ccccc2n1CC.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is HPZVYVKVBXMLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-6-29-22-11-9-8-10-20(22)18(5)24(29)25(30)28-26-23(27(31)32-7-2)21(15-33-26)19-13-12-16(3)17(4)14-19/h8-15H,6-7H2,1-5H3,(H,28,30).
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 110503622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).