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

C18H15F2NOS — CID 24503597

IUPACN-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(F)c(F)c2)sc2ccccc12
InChIInChI=1S/C18H15F2NOS/c1-10-13-5-3-4-6-16(13)23-17(10)18(22)21-11(2)12-7-8-14(19)15(20)9-12/h3-9,11H,1-2H3,(H,21,22)
InChIKeyRDHYMYXXTDSKEX-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.98
Rot. Bonds3

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

N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24503597) has the molecular formula C18H15F2NOS and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID24503597
Molecular FormulaC18H15F2NOS
Molecular Weight331.39 g/mol
Exact Mass331.08
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccc(F)c(F)c2)sc2ccccc12
InChIInChI=1S/C18H15F2NOS/c1-10-13-5-3-4-6-16(13)23-17(10)18(22)21-11(2)12-7-8-14(19)15(20)9-12/h3-9,11H,1-2H3,(H,21,22)
InChIKeyRDHYMYXXTDSKEX-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55748601
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 134049414
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
N-[1-[5-(hydroxycarbamoyl)thiophen-2-yl]ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 76780138
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 41096263
3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 54035615
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
N-[1-(3,4-difluorophenyl)ethyl]-2,4,5-trimethylfuran-3-carboxamide
CID 46522444
(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 103926754
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103801431
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
CID 58306773

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 24503597) is N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NC(C)c2ccc(F)c(F)c2)sc2ccccc12.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is RDHYMYXXTDSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NOS/c1-10-13-5-3-4-6-16(13)23-17(10)18(22)21-11(2)12-7-8-14(19)15(20)9-12/h3-9,11H,1-2H3,(H,21,22).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 4.98, 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]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24503597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).