2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H14BrFN2O2S — CID 4196244

IUPAC2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc2c1CCCC2
InChIInChI=1S/C16H14BrFN2O2S/c17-8-5-6-9(11(18)7-8)15(22)20-16-13(14(19)21)10-3-1-2-4-12(10)23-16/h5-7H,1-4H2,(H2,19,21)(H,20,22)
InChIKeyFQTRLPAIXZDOKR-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.88
Rot. Bonds3

About 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4196244) has the molecular formula C16H14BrFN2O2S and a molecular weight of 397.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4196244
Molecular FormulaC16H14BrFN2O2S
Molecular Weight397.27 g/mol
Exact Mass395.99
IUPAC Name2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc2c1CCCC2
InChIInChI=1S/C16H14BrFN2O2S/c17-8-5-6-9(11(18)7-8)15(22)20-16-13(14(19)21)10-3-1-2-4-12(10)23-16/h5-7H,1-4H2,(H2,19,21)(H,20,22)
InChIKeyFQTRLPAIXZDOKR-UHFFFAOYSA-N
XLogP3.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4196244) is 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc2c1CCCC2.
What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FQTRLPAIXZDOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O2S/c17-8-5-6-9(11(18)7-8)15(22)20-16-13(14(19)21)10-3-1-2-4-12(10)23-16/h5-7H,1-4H2,(H2,19,21)(H,20,22).
What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 397.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4196244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).