3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile

C14H13ClN2S — CID 79412475

IUPAC3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc(Cl)cc2)sc(C#N)c1N
InChIInChI=1S/C14H13ClN2S/c1-2-3-11-13(17)12(8-16)18-14(11)9-4-6-10(15)7-5-9/h4-7H,2-3,17H2,1H3
InChIKeyWZSJIKRFDBRGHE-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.47
Rot. Bonds3

About 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile

3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile (PubChem CID 79412475) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile
PubChem CID79412475
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile
SMILESCCCc1c(-c2ccc(Cl)cc2)sc(C#N)c1N
InChIInChI=1S/C14H13ClN2S/c1-2-3-11-13(17)12(8-16)18-14(11)9-4-6-10(15)7-5-9/h4-7H,2-3,17H2,1H3
InChIKeyWZSJIKRFDBRGHE-UHFFFAOYSA-N
XLogP4.47
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile?
The IUPAC name of 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile (CID 79412475) is 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile?
The canonical SMILES for 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile is CCCc1c(-c2ccc(Cl)cc2)sc(C#N)c1N.
What is the InChIKey of 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile?
The InChIKey is WZSJIKRFDBRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-2-3-11-13(17)12(8-16)18-14(11)9-4-6-10(15)7-5-9/h4-7H,2-3,17H2,1H3.
What are the key properties of 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile?
3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-chlorophenyl)-4-propylthiophene-2-carbonitrile is sourced from PubChem (CID 79412475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).