3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide

C19H17ClFNO2S — CID 16559430

IUPAC3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
SMILESCCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(OC)cc1
InChIInChI=1S/C19H17ClFNO2S/c1-3-15(11-4-7-13(24-2)8-5-11)22-19(23)18-17(20)14-9-6-12(21)10-16(14)25-18/h4-10,15H,3H2,1-2H3,(H,22,23)
InChIKeyGVDGXYHTSQLPLY-UHFFFAOYSA-N
MW377.87 g/mol
LogP5.58
Rot. Bonds5

About 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 16559430) has the molecular formula C19H17ClFNO2S and a molecular weight of 377.87 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID16559430
Molecular FormulaC19H17ClFNO2S
Molecular Weight377.87 g/mol
Exact Mass377.07
IUPAC Name3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
SMILESCCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(OC)cc1
InChIInChI=1S/C19H17ClFNO2S/c1-3-15(11-4-7-13(24-2)8-5-11)22-19(23)18-17(20)14-9-6-12(21)10-16(14)25-18/h4-10,15H,3H2,1-2H3,(H,22,23)
InChIKeyGVDGXYHTSQLPLY-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55907338
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
3,5-dichloro-4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 24547698
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide (CID 16559430) is 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide is CCC(NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(OC)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GVDGXYHTSQLPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2S/c1-3-15(11-4-7-13(24-2)8-5-11)22-19(23)18-17(20)14-9-6-12(21)10-16(14)25-18/h4-10,15H,3H2,1-2H3,(H,22,23).
What are the key properties of 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 377.87 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16559430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).