3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile

C12H9BrN2S — CID 81488817

IUPAC3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile
SMILESCc1ccc(-c2cc(N)c(C#N)s2)cc1Br
InChIInChI=1S/C12H9BrN2S/c1-7-2-3-8(4-9(7)13)11-5-10(15)12(6-14)16-11/h2-5H,15H2,1H3
InChIKeyFZSGSYQKSFCZMR-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.94
Rot. Bonds1

About 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile

3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile (PubChem CID 81488817) has the molecular formula C12H9BrN2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile
PubChem CID81488817
Molecular FormulaC12H9BrN2S
Molecular Weight293.19 g/mol
Exact Mass291.97
IUPAC Name3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile
SMILESCc1ccc(-c2cc(N)c(C#N)s2)cc1Br
InChIInChI=1S/C12H9BrN2S/c1-7-2-3-8(4-9(7)13)11-5-10(15)12(6-14)16-11/h2-5H,15H2,1H3
InChIKeyFZSGSYQKSFCZMR-UHFFFAOYSA-N
XLogP3.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile (CID 81488817) is 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile is Cc1ccc(-c2cc(N)c(C#N)s2)cc1Br.
What is the InChIKey of 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile?
The InChIKey is FZSGSYQKSFCZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2S/c1-7-2-3-8(4-9(7)13)11-5-10(15)12(6-14)16-11/h2-5H,15H2,1H3.
What are the key properties of 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile?
3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile has a molecular weight of 293.19 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-bromo-4-methylphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 81488817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).