3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile

C16H11ClN2S2 — CID 82875189

IUPAC3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESCc1ccc(Cl)cc1-c1sc(C#N)c(N)c1-c1cccs1
InChIInChI=1S/C16H11ClN2S2/c1-9-4-5-10(17)7-11(9)16-14(12-3-2-6-20-12)15(19)13(8-18)21-16/h2-7H,19H2,1H3
InChIKeyBZBJBDDYKRCQPW-UHFFFAOYSA-N
MW330.87 g/mol
LogP5.56
Rot. Bonds2

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

3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (PubChem CID 82875189) has the molecular formula C16H11ClN2S2 and a molecular weight of 330.87 g/mol. Its IUPAC name is 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
PubChem CID82875189
Molecular FormulaC16H11ClN2S2
Molecular Weight330.87 g/mol
Exact Mass330.01
IUPAC Name3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile
SMILESCc1ccc(Cl)cc1-c1sc(C#N)c(N)c1-c1cccs1
InChIInChI=1S/C16H11ClN2S2/c1-9-4-5-10(17)7-11(9)16-14(12-3-2-6-20-12)15(19)13(8-18)21-16/h2-7H,19H2,1H3
InChIKeyBZBJBDDYKRCQPW-UHFFFAOYSA-N
XLogP5.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.87
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile (CID 82875189) is 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is Cc1ccc(Cl)cc1-c1sc(C#N)c(N)c1-c1cccs1.
What is the InChIKey of 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
The InChIKey is BZBJBDDYKRCQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S2/c1-9-4-5-10(17)7-11(9)16-14(12-3-2-6-20-12)15(19)13(8-18)21-16/h2-7H,19H2,1H3.
What are the key properties of 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile?
3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile has a molecular weight of 330.87 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-chloro-2-methylphenyl)-4-thiophen-2-ylthiophene-2-carbonitrile is sourced from PubChem (CID 82875189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).