2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile

C16H13ClN4OS — CID 58739701

IUPAC2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCC(O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H13ClN4OS/c1-9(22)8-23-16-13(7-19)14(12(6-18)15(20)21-16)10-2-4-11(17)5-3-10/h2-5,9,22H,8H2,1H3,(H2,20,21)
InChIKeyBWJRZUCLJOAVNZ-UHFFFAOYSA-N
MW344.83 g/mol
LogP3.20
Rot. Bonds4

About 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739701) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID58739701
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCC(O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H13ClN4OS/c1-9(22)8-23-16-13(7-19)14(12(6-18)15(20)21-16)10-2-4-11(17)5-3-10/h2-5,9,22H,8H2,1H3,(H2,20,21)
InChIKeyBWJRZUCLJOAVNZ-UHFFFAOYSA-N
XLogP3.20
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile (CID 58739701) is 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile is CC(O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is BWJRZUCLJOAVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-9(22)8-23-16-13(7-19)14(12(6-18)15(20)21-16)10-2-4-11(17)5-3-10/h2-5,9,22H,8H2,1H3,(H2,20,21).
What are the key properties of 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 344.83 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).