N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide

C17H13F2NOS — CID 134049414

IUPACN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2s1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2NOS/c1-10(11-6-7-13(18)14(19)8-11)20-17(21)16-9-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,20,21)
InChIKeyCGRGIRGADQUJDG-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.67
Rot. Bonds3

About N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide

N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 134049414) has the molecular formula C17H13F2NOS and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID134049414
Molecular FormulaC17H13F2NOS
Molecular Weight317.36 g/mol
Exact Mass317.07
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2s1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2NOS/c1-10(11-6-7-13(18)14(19)8-11)20-17(21)16-9-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,20,21)
InChIKeyCGRGIRGADQUJDG-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 146088412
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 41096263
N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 51942414
N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24503597
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
N-[1-(3,4-difluorophenyl)ethyl]quinoxaline-2-carboxamide
CID 134013463
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(2-aminophenyl)-6-[1-[(4-chlorobenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 68698793
2-[(1R)-1-(1-benzothiophene-2-carbonylamino)ethyl]-N-hydroxy-1,3-thiazole-5-carboxamide
CID 58418239
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 63931473
5-fluoro-N-(1-thiophen-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 46636468

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide (CID 134049414) is N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide is CC(NC(=O)c1cc2ccccc2s1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CGRGIRGADQUJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NOS/c1-10(11-6-7-13(18)14(19)8-11)20-17(21)16-9-12-4-2-3-5-15(12)22-16/h2-10H,1H3,(H,20,21).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide?
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134049414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).