N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide

C18H16N4O2S — CID 2451288

IUPACN-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-13-10-16(23)21-18(15(13)11-20)25-12-17(24)22(9-5-8-19)14-6-3-2-4-7-14/h2-4,6-7,10H,5,9,12H2,1H3,(H,21,23)
InChIKeyFMFUVEUGPVZOIG-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.59
Rot. Bonds6

About N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide (PubChem CID 2451288) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide
PubChem CID2451288
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2)c1C#N
InChIInChI=1S/C18H16N4O2S/c1-13-10-16(23)21-18(15(13)11-20)25-12-17(24)22(9-5-8-19)14-6-3-2-4-7-14/h2-4,6-7,10H,5,9,12H2,1H3,(H,21,23)
InChIKeyFMFUVEUGPVZOIG-UHFFFAOYSA-N
XLogP2.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide (CID 2451288) is N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide is Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2)c1C#N.
What is the InChIKey of N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is FMFUVEUGPVZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-13-10-16(23)21-18(15(13)11-20)25-12-17(24)22(9-5-8-19)14-6-3-2-4-7-14/h2-4,6-7,10H,5,9,12H2,1H3,(H,21,23).
What are the key properties of N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 352.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2451288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).