2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile

C18H13ClN4OS — CID 58739751

IUPAC2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)C2CC2)c(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4OS/c19-12-3-1-2-11(6-12)16-13(7-20)17(22)23-18(14(16)8-21)25-9-15(24)10-4-5-10/h1-3,6,10H,4-5,9H2,(H2,22,23)
InChIKeyLUQXUPSSLRCFAQ-UHFFFAOYSA-N
MW368.85 g/mol
LogP3.80
Rot. Bonds5

About 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 58739751) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile
PubChem CID58739751
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)C2CC2)c(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClN4OS/c19-12-3-1-2-11(6-12)16-13(7-20)17(22)23-18(14(16)8-21)25-9-15(24)10-4-5-10/h1-3,6,10H,4-5,9H2,(H2,22,23)
InChIKeyLUQXUPSSLRCFAQ-UHFFFAOYSA-N
XLogP3.80
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527
2-amino-6-[2-(3-chloro-5-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 142055147
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-cyclohexylacetamide
CID 125117782
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile (CID 58739751) is 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)C2CC2)c(C#N)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is LUQXUPSSLRCFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-12-3-1-2-11(6-12)16-13(7-20)17(22)23-18(14(16)8-21)25-9-15(24)10-4-5-10/h1-3,6,10H,4-5,9H2,(H2,22,23).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 368.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).