6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide

C17H13ClFNO2S — CID 50846058

IUPAC6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2)sc2cc(Cl)ccc12
InChIInChI=1S/C17H13ClFNO2S/c1-22-15-13-7-4-11(18)8-14(13)23-16(15)17(21)20-9-10-2-5-12(19)6-3-10/h2-8H,9H2,1H3,(H,20,21)
InChIKeyNOAKUWPQORTIPJ-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.63
Rot. Bonds4

About 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide

6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 50846058) has the molecular formula C17H13ClFNO2S and a molecular weight of 349.81 g/mol. Its IUPAC name is 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
PubChem CID50846058
Molecular FormulaC17H13ClFNO2S
Molecular Weight349.81 g/mol
Exact Mass349.03
IUPAC Name6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(F)cc2)sc2cc(Cl)ccc12
InChIInChI=1S/C17H13ClFNO2S/c1-22-15-13-7-4-11(18)8-14(13)23-16(15)17(21)20-9-10-2-5-12(19)6-3-10/h2-8H,9H2,1H3,(H,20,21)
InChIKeyNOAKUWPQORTIPJ-UHFFFAOYSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846024
6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 50845703
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
5-chloro-N-[(2-ethoxyphenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845732
4-fluoro-3-methoxy-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 50845886
3,6-dichloro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26585972
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
5-chloro-N-[(1R)-1-(4-ethylphenyl)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 95058282

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide (CID 50846058) is 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide is COc1c(C(=O)NCc2ccc(F)cc2)sc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is NOAKUWPQORTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2S/c1-22-15-13-7-4-11(18)8-14(13)23-16(15)17(21)20-9-10-2-5-12(19)6-3-10/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide?
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 349.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50846058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).