N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C19H17ClFNO2S — CID 24543954

IUPACN-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(C)c2ccccc2Cl)sc2cccc(F)c12
InChIInChI=1S/C19H17ClFNO2S/c1-11(12-6-3-4-7-14(12)20)22-19(23)18-13(10-24-2)17-15(21)8-5-9-16(17)25-18/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyVJJMYSZQMNWZQJ-UHFFFAOYSA-N
MW377.87 g/mol
LogP5.33
Rot. Bonds5

About N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24543954) has the molecular formula C19H17ClFNO2S and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID24543954
Molecular FormulaC19H17ClFNO2S
Molecular Weight377.87 g/mol
Exact Mass377.07
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC(C)c2ccccc2Cl)sc2cccc(F)c12
InChIInChI=1S/C19H17ClFNO2S/c1-11(12-6-3-4-7-14(12)20)22-19(23)18-13(10-24-2)17-15(21)8-5-9-16(17)25-18/h3-9,11H,10H2,1-2H3,(H,22,23)
InChIKeyVJJMYSZQMNWZQJ-UHFFFAOYSA-N
XLogP5.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
4-fluoro-3-(methoxymethyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 95151988
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
4-fluoro-3-(methoxymethyl)-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 55748096
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389
methyl 3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 55439922
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 24543954) is N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC(C)c2ccccc2Cl)sc2cccc(F)c12.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VJJMYSZQMNWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2S/c1-11(12-6-3-4-7-14(12)20)22-19(23)18-13(10-24-2)17-15(21)8-5-9-16(17)25-18/h3-9,11H,10H2,1-2H3,(H,22,23).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 377.87 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24543954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).