N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide

C21H20N2O2S — CID 56534565

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C21H20N2O2S/c1-3-25-17-11-9-16(10-12-17)23(14-6-13-22)21(24)20-15(2)18-7-4-5-8-19(18)26-20/h4-5,7-12H,3,6,14H2,1-2H3
InChIKeyUAMZZQGMEYQOHH-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.17
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 56534565) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID56534565
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C21H20N2O2S/c1-3-25-17-11-9-16(10-12-17)23(14-6-13-22)21(24)20-15(2)18-7-4-5-8-19(18)26-20/h4-5,7-12H,3,6,14H2,1-2H3
InChIKeyUAMZZQGMEYQOHH-UHFFFAOYSA-N
XLogP5.17
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide 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

4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
N'-(4-ethoxybenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086470
N,3-dimethyl-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
CID 18113160
N-(2-cyanoethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethoxyphenyl)propanamide
CID 56534575
N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 51098170
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 56572502
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
cyanomethyl 3-methyl-1-benzothiophene-2-carboxylate
CID 8666019
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56572555
N-(2-cyanoethyl)-5-[(2-cyanophenoxy)methyl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 56534140

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 56534565) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2sc3ccccc3c2C)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is UAMZZQGMEYQOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-3-25-17-11-9-16(10-12-17)23(14-6-13-22)21(24)20-15(2)18-7-4-5-8-19(18)26-20/h4-5,7-12H,3,6,14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56534565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).