2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

C18H11ClN4S2 — CID 46838962

IUPAC2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIInChI=1S/C18H11ClN4S2/c19-13-3-1-11(2-4-13)9-25-18-15(8-21)16(12-5-6-24-10-12)14(7-20)17(22)23-18/h1-6,10H,9H2,(H2,22,23)
InChIKeyXRXZEHXSDYRHEN-UHFFFAOYSA-N
MW382.90 g/mol
LogP5.08
Rot. Bonds4

About 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile

2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (PubChem CID 46838962) has the molecular formula C18H11ClN4S2 and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
PubChem CID46838962
Molecular FormulaC18H11ClN4S2
Molecular Weight382.90 g/mol
Exact Mass382.01
IUPAC Name2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIInChI=1S/C18H11ClN4S2/c19-13-3-1-11(2-4-13)9-25-18-15(8-21)16(12-5-6-24-10-12)14(7-20)17(22)23-18/h1-6,10H,9H2,(H2,22,23)
InChIKeyXRXZEHXSDYRHEN-UHFFFAOYSA-N
XLogP5.08
TPSA86.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile (CID 46838962) is 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccsc1.
What is the InChIKey of 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
The InChIKey is XRXZEHXSDYRHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4S2/c19-13-3-1-11(2-4-13)9-25-18-15(8-21)16(12-5-6-24-10-12)14(7-20)17(22)23-18/h1-6,10H,9H2,(H2,22,23).
What are the key properties of 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile has a molecular weight of 382.90 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(4-chlorophenyl)methylsulfanyl]-4-thiophen-3-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46838962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).