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

C19H17ClFNO2S2 — CID 27883981

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCSc2ccc(Cl)cc2)sc2cccc(F)c12
InChIInChI=1S/C19H17ClFNO2S2/c1-24-11-14-17-15(21)3-2-4-16(17)26-18(14)19(23)22-9-10-25-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3,(H,22,23)
InChIKeyOXLMWFJPGHEKGG-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.36
Rot. Bonds7

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

N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 27883981) has the molecular formula C19H17ClFNO2S2 and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID27883981
Molecular FormulaC19H17ClFNO2S2
Molecular Weight409.94 g/mol
Exact Mass409.04
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCSc2ccc(Cl)cc2)sc2cccc(F)c12
InChIInChI=1S/C19H17ClFNO2S2/c1-24-11-14-17-15(21)3-2-4-16(17)26-18(14)19(23)22-9-10-25-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3,(H,22,23)
InChIKeyOXLMWFJPGHEKGG-UHFFFAOYSA-N
XLogP5.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252995

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 27883981) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCSc2ccc(Cl)cc2)sc2cccc(F)c12.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OXLMWFJPGHEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2S2/c1-24-11-14-17-15(21)3-2-4-16(17)26-18(14)19(23)22-9-10-25-13-7-5-12(20)6-8-13/h2-8H,9-11H2,1H3,(H,22,23).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 409.94 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27883981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).