3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide

C21H14BrNOS — CID 129145338

IUPAC3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide
SMILESO=C(Nc1sc2ccccc2c1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrNOS/c22-16-10-6-9-15(13-16)20(24)23-21-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)25-21/h1-13H,(H,23,24)
InChIKeyJERXPNHVGDEYFQ-UHFFFAOYSA-N
MW408.32 g/mol
LogP6.58
Rot. Bonds3

About 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide

3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide (PubChem CID 129145338) has the molecular formula C21H14BrNOS and a molecular weight of 408.32 g/mol. Its IUPAC name is 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide
PubChem CID129145338
Molecular FormulaC21H14BrNOS
Molecular Weight408.32 g/mol
Exact Mass407.00
IUPAC Name3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide
SMILESO=C(Nc1sc2ccccc2c1-c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrNOS/c22-16-10-6-9-15(13-16)20(24)23-21-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)25-21/h1-13H,(H,23,24)
InChIKeyJERXPNHVGDEYFQ-UHFFFAOYSA-N
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[2-[(3-bromobenzoyl)amino]phenyl]acetic acid
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5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide?
The IUPAC name of 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide (CID 129145338) is 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide?
The canonical SMILES for 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide is O=C(Nc1sc2ccccc2c1-c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide?
The InChIKey is JERXPNHVGDEYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNOS/c22-16-10-6-9-15(13-16)20(24)23-21-19(14-7-2-1-3-8-14)17-11-4-5-12-18(17)25-21/h1-13H,(H,23,24).
What are the key properties of 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide?
3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide has a molecular weight of 408.32 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-phenyl-1-benzothiophen-2-yl)benzamide is sourced from PubChem (CID 129145338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).