3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile

C15H9BrN2S2 — CID 62502909

IUPAC3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESN#Cc1sc(-c2cccc(Br)c2)c(-c2cccs2)c1N
InChIInChI=1S/C15H9BrN2S2/c16-10-4-1-3-9(7-10)15-13(11-5-2-6-19-11)14(18)12(8-17)20-15/h1-7H,18H2
InChIKeyVJCXYZYFSKPFHK-UHFFFAOYSA-N
MW361.29 g/mol
LogP5.36
Rot. Bonds2

About 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile

3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (PubChem CID 62502909) has the molecular formula C15H9BrN2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
PubChem CID62502909
Molecular FormulaC15H9BrN2S2
Molecular Weight361.29 g/mol
Exact Mass359.94
IUPAC Name3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESN#Cc1sc(-c2cccc(Br)c2)c(-c2cccs2)c1N
InChIInChI=1S/C15H9BrN2S2/c16-10-4-1-3-9(7-10)15-13(11-5-2-6-19-11)14(18)12(8-17)20-15/h1-7H,18H2
InChIKeyVJCXYZYFSKPFHK-UHFFFAOYSA-N
XLogP5.36
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.29
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (CID 62502909) is 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is N#Cc1sc(-c2cccc(Br)c2)c(-c2cccs2)c1N.
What is the InChIKey of 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The InChIKey is VJCXYZYFSKPFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2S2/c16-10-4-1-3-9(7-10)15-13(11-5-2-6-19-11)14(18)12(8-17)20-15/h1-7H,18H2.
What are the key properties of 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile has a molecular weight of 361.29 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-bromophenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is sourced from PubChem (CID 62502909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).