3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide

C16H10Cl2FNOS — CID 997868

IUPAC3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H10Cl2FNOS/c17-10-3-6-12-13(7-10)22-15(14(12)18)16(21)20-8-9-1-4-11(19)5-2-9/h1-7H,8H2,(H,20,21)
InChIKeyGSGFATHLTWPYDL-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.28
Rot. Bonds3

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

3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 997868) has the molecular formula C16H10Cl2FNOS and a molecular weight of 354.23 g/mol. Its IUPAC name is 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID997868
Molecular FormulaC16H10Cl2FNOS
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H10Cl2FNOS/c17-10-3-6-12-13(7-10)22-15(14(12)18)16(21)20-8-9-1-4-11(19)5-2-9/h1-7H,8H2,(H,20,21)
InChIKeyGSGFATHLTWPYDL-UHFFFAOYSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 997868) is 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(F)cc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GSGFATHLTWPYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2FNOS/c17-10-3-6-12-13(7-10)22-15(14(12)18)16(21)20-8-9-1-4-11(19)5-2-9/h1-7H,8H2,(H,20,21).
What are the key properties of 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 354.23 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 997868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).