4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

C18H12BrNOS — CID 89479794

IUPAC4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H12BrNOS/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H,1H3
InChIKeyGQQOXGAGMBWFGZ-UHFFFAOYSA-N
MW370.27 g/mol
LogP5.72
Rot. Bonds3

About 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile

4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (PubChem CID 89479794) has the molecular formula C18H12BrNOS and a molecular weight of 370.27 g/mol. Its IUPAC name is 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
PubChem CID89479794
Molecular FormulaC18H12BrNOS
Molecular Weight370.27 g/mol
Exact Mass368.98
IUPAC Name4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
SMILESCOc1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1
InChIInChI=1S/C18H12BrNOS/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H,1H3
InChIKeyGQQOXGAGMBWFGZ-UHFFFAOYSA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.27
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-[2-(4-cyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 89484002
4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile
CID 123380053
4-methoxy(13C)benzonitrile
CID 175991125
4-(5-bromo-3-methoxythiophen-2-yl)benzonitrile
CID 121013654
4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-(4-isocyanophenyl)-5-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707812
4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-isocyanophenyl)-2-(4-methoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile
CID 140707810
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
1-[2,5-bis(4-methoxyphenyl)thiophen-3-yl]-N,N-dimethylmethanamine
CID 19788995
4-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxybenzonitrile
CID 4226629

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The IUPAC name of 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile (CID 89479794) is 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is COc1ccc(-c2cc(Br)c(-c3ccc(C#N)cc3)s2)cc1.
What is the InChIKey of 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
The InChIKey is GQQOXGAGMBWFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNOS/c1-21-15-8-6-13(7-9-15)17-10-16(19)18(22-17)14-4-2-12(11-20)3-5-14/h2-10H,1H3.
What are the key properties of 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile?
4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile has a molecular weight of 370.27 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(4-methoxyphenyl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 89479794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).