2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile

C15H9BrN2S — CID 114901953

IUPAC2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1ccc2sccc2c1
InChIInChI=1S/C15H9BrN2S/c16-12-2-1-11(9-17)14(8-12)18-13-3-4-15-10(7-13)5-6-19-15/h1-8,18H
InChIKeyAPBDWQMTDOVTQP-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.28
Rot. Bonds2

About 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile

2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile (PubChem CID 114901953) has the molecular formula C15H9BrN2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile
PubChem CID114901953
Molecular FormulaC15H9BrN2S
Molecular Weight329.22 g/mol
Exact Mass327.97
IUPAC Name2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1ccc2sccc2c1
InChIInChI=1S/C15H9BrN2S/c16-12-2-1-11(9-17)14(8-12)18-13-3-4-15-10(7-13)5-6-19-15/h1-8,18H
InChIKeyAPBDWQMTDOVTQP-UHFFFAOYSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-5-ylamino)-5-chlorobenzonitrile
CID 65475337
3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
CID 102816657
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
4-(1-benzothiophen-5-ylamino)-3-chlorobenzonitrile
CID 65474945
5-bromo-1-benzothiophene
CID 2776578
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
CID 114901483
1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
CID 65474847
4-(5-bromo-2-cyanoanilino)benzamide
CID 114901303
4-(1-benzothiophen-5-ylamino)pyridine-2-carbonitrile
CID 65475338
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
2-[(2-aminothieno[2,3-d]pyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801722

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile?
The IUPAC name of 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile (CID 114901953) is 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile.
What is the SMILES notation for 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile?
The canonical SMILES for 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1Nc1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile?
The InChIKey is APBDWQMTDOVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2S/c16-12-2-1-11(9-17)14(8-12)18-13-3-4-15-10(7-13)5-6-19-15/h1-8,18H.
What are the key properties of 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile?
2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile has a molecular weight of 329.22 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-ylamino)-4-bromobenzonitrile is sourced from PubChem (CID 114901953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).