6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile

C21H15FN2OS2 — CID 2308471

IUPAC6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIInChI=1S/C21H15FN2OS2/c22-15-7-5-13(6-8-15)16-10-18(14-3-4-14)24-21(17(16)11-23)27-12-19(25)20-2-1-9-26-20/h1-2,5-10,14H,3-4,12H2
InChIKeyVXJUUKXADMTZQM-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.67
Rot. Bonds6

About 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile

6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile (PubChem CID 2308471) has the molecular formula C21H15FN2OS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
PubChem CID2308471
Molecular FormulaC21H15FN2OS2
Molecular Weight394.50 g/mol
Exact Mass394.06
IUPAC Name6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCC(=O)c1cccs1
InChIInChI=1S/C21H15FN2OS2/c22-15-7-5-13(6-8-15)16-10-18(14-3-4-14)24-21(17(16)11-23)27-12-19(25)20-2-1-9-26-20/h1-2,5-10,14H,3-4,12H2
InChIKeyVXJUUKXADMTZQM-UHFFFAOYSA-N
XLogP5.67
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile (CID 2308471) is 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1SCC(=O)c1cccs1.
What is the InChIKey of 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is VXJUUKXADMTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2OS2/c22-15-7-5-13(6-8-15)16-10-18(14-3-4-14)24-21(17(16)11-23)27-12-19(25)20-2-1-9-26-20/h1-2,5-10,14H,3-4,12H2.
What are the key properties of 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile?
6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 394.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2308471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).