3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile

C15H9BrN2S — CID 102816657

IUPAC3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C15H9BrN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H
InChIKeyXOWIYSWMPWOFBL-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.28
Rot. Bonds2

About 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile

3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile (PubChem CID 102816657) has the molecular formula C15H9BrN2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
PubChem CID102816657
Molecular FormulaC15H9BrN2S
Molecular Weight329.22 g/mol
Exact Mass327.97
IUPAC Name3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(Nc2ccc3sccc3c2)c1
InChIInChI=1S/C15H9BrN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H
InChIKeyXOWIYSWMPWOFBL-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)-4-bromobenzonitrile
CID 114901953
4-(1-benzothiophen-5-ylamino)-3-chlorobenzonitrile
CID 65474945
4-(1-benzothiophen-5-ylamino)pyridine-2-carbonitrile
CID 65475338
3-bromo-5-(3-fluoro-4-methylanilino)benzonitrile
CID 102815098
3-bromo-5-(4-propylanilino)benzonitrile
CID 102815352
2-(1-benzothiophen-5-ylamino)-5-chlorobenzonitrile
CID 65475337
3-(1,3-benzothiazol-2-ylamino)-5-bromobenzonitrile
CID 102815155
3-bromo-5-[3-(dimethylamino)anilino]benzonitrile
CID 102816999
5-bromo-1-benzothiophene
CID 2776578
3-bromo-5-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzonitrile
CID 102817475
1-N-(1-benzothiophen-5-yl)-2-bromobenzene-1,4-diamine
CID 65474847
3-bromo-5-(3-ethoxyanilino)benzonitrile
CID 102815781

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile?
The IUPAC name of 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile (CID 102816657) is 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile.
What is the SMILES notation for 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile?
The canonical SMILES for 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile is N#Cc1cc(Br)cc(Nc2ccc3sccc3c2)c1.
What is the InChIKey of 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile?
The InChIKey is XOWIYSWMPWOFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2S/c16-12-5-10(9-17)6-14(8-12)18-13-1-2-15-11(7-13)3-4-19-15/h1-8,18H.
What are the key properties of 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile?
3-(1-benzothiophen-5-ylamino)-5-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 3-(1-benzothiophen-5-ylamino)-5-bromobenzonitrile is sourced from PubChem (CID 102816657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).