3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C23H16ClFN2O2S — CID 46475379

IUPAC3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C23H16ClFN2O2S/c24-20-18-10-9-16(25)12-19(18)30-21(20)23(29)26-13-14-5-4-6-15(11-14)22(28)27-17-7-2-1-3-8-17/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyNTZJIXNTFDDYKA-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.88
Rot. Bonds5

About 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 46475379) has the molecular formula C23H16ClFN2O2S and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID46475379
Molecular FormulaC23H16ClFN2O2S
Molecular Weight438.91 g/mol
Exact Mass438.06
IUPAC Name3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C23H16ClFN2O2S/c24-20-18-10-9-16(25)12-19(18)30-21(20)23(29)26-13-14-5-4-6-15(11-14)22(28)27-17-7-2-1-3-8-17/h1-12H,13H2,(H,26,29)(H,27,28)
InChIKeyNTZJIXNTFDDYKA-UHFFFAOYSA-N
XLogP5.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-fluoro-N-[(4-phenoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 46081901
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-6-fluoro-N-[(4-nitrophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 55899744
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
N-(3-benzylsulfonylpropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 55663741
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 46475379) is 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1)c1cccc(CNC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is NTZJIXNTFDDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2S/c24-20-18-10-9-16(25)12-19(18)30-21(20)23(29)26-13-14-5-4-6-15(11-14)22(28)27-17-7-2-1-3-8-17/h1-12H,13H2,(H,26,29)(H,27,28).
What are the key properties of 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.91 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46475379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).