3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide

C16H11BrFNOS — CID 56599738

IUPAC3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C16H11BrFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20)
InChIKeySCQIWUDDUXAWKC-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.73
Rot. Bonds3

About 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide

3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 56599738) has the molecular formula C16H11BrFNOS and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID56599738
Molecular FormulaC16H11BrFNOS
Molecular Weight364.24 g/mol
Exact Mass362.97
IUPAC Name3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Br
InChIInChI=1S/C16H11BrFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20)
InChIKeySCQIWUDDUXAWKC-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 56599738) is 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(F)cc1)c1sc2ccccc2c1Br.
What is the InChIKey of 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SCQIWUDDUXAWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNOS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-9-10-5-7-11(18)8-6-10/h1-8H,9H2,(H,19,20).
What are the key properties of 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide?
3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).