N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

C21H21NO2S — CID 47089588

IUPACN-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc3ccccc3s2)C(C)C2CC2)cc1
InChIInChI=1S/C21H21NO2S/c1-14(15-7-8-15)22(17-9-11-18(24-2)12-10-17)21(23)20-13-16-5-3-4-6-19(16)25-20/h3-6,9-15H,7-8H2,1-2H3
InChIKeyBITYTKFFRXZKJO-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.36
Rot. Bonds5

About N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide

N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 47089588) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID47089588
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameN-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(N(C(=O)c2cc3ccccc3s2)C(C)C2CC2)cc1
InChIInChI=1S/C21H21NO2S/c1-14(15-7-8-15)22(17-9-11-18(24-2)12-10-17)21(23)20-13-16-5-3-4-6-19(16)25-20/h3-6,9-15H,7-8H2,1-2H3
InChIKeyBITYTKFFRXZKJO-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 95277110
N-[(1R)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-3,4-dimethylbenzamide
CID 52535085
N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 122136174
N-[(1S)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 124527848
3-amino-N-[(1R)-1-cyclopropylethyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 124687026
4-amino-N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)pentanamide
CID 120561869
N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 22891672
N-[(1S)-1-cyclopropylethyl]-N-phenylbenzamide
CID 6923930
7-amino-N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)heptanamide
CID 119764332
trans-(1R,3R)-3-amino-N-[(1R)-1-cyclopropylethyl]-N-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 124777561
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 110889455
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 17397125

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 47089588) is N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(N(C(=O)c2cc3ccccc3s2)C(C)C2CC2)cc1.
What is the InChIKey of N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BITYTKFFRXZKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-14(15-7-8-15)22(17-9-11-18(24-2)12-10-17)21(23)20-13-16-5-3-4-6-19(16)25-20/h3-6,9-15H,7-8H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide?
N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47089588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).