3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide

C20H18ClFN2O2S — CID 8503964

IUPAC3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C20H18ClFN2O2S/c1-3-24(4-2)20(26)12-5-8-14(9-6-12)23-19(25)18-17(21)15-10-7-13(22)11-16(15)27-18/h5-11H,3-4H2,1-2H3,(H,23,25)
InChIKeyXDRBHCTZLQHROC-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.43
Rot. Bonds5

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

3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 8503964) has the molecular formula C20H18ClFN2O2S and a molecular weight of 404.89 g/mol. Its IUPAC name is 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID8503964
Molecular FormulaC20H18ClFN2O2S
Molecular Weight404.89 g/mol
Exact Mass404.08
IUPAC Name3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C20H18ClFN2O2S/c1-3-24(4-2)20(26)12-5-8-14(9-6-12)23-19(25)18-17(21)15-10-7-13(22)11-16(15)27-18/h5-11H,3-4H2,1-2H3,(H,23,25)
InChIKeyXDRBHCTZLQHROC-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55891317
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-chloro-6-fluoro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 27227143
2-bromo-N-[4-(diethylcarbamoyl)phenyl]-4-fluorobenzamide
CID 9193061
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
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 8503964) is 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is XDRBHCTZLQHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S/c1-3-24(4-2)20(26)12-5-8-14(9-6-12)23-19(25)18-17(21)15-10-7-13(22)11-16(15)27-18/h5-11H,3-4H2,1-2H3,(H,23,25).
What are the key properties of 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 404.89 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 8503964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).