2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

C23H14N2O3S — CID 979025

IUPAC2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O3S/c24-13-17-10-11-19(15-6-2-1-3-7-15)25-22(17)29-14-20(26)18-12-16-8-4-5-9-21(16)28-23(18)27/h1-12H,14H2
InChIKeyPSHLFTMJJZRDTR-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile

2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (PubChem CID 979025) has the molecular formula C23H14N2O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
PubChem CID979025
Molecular FormulaC23H14N2O3S
Molecular Weight398.44 g/mol
Exact Mass398.07
IUPAC Name2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H14N2O3S/c24-13-17-10-11-19(15-6-2-1-3-7-15)25-22(17)29-14-20(26)18-12-16-8-4-5-9-21(16)28-23(18)27/h1-12H,14H2
InChIKeyPSHLFTMJJZRDTR-UHFFFAOYSA-N
XLogP4.70
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile (CID 979025) is 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is N#Cc1ccc(-c2ccccc2)nc1SCC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
The InChIKey is PSHLFTMJJZRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O3S/c24-13-17-10-11-19(15-6-2-1-3-7-15)25-22(17)29-14-20(26)18-12-16-8-4-5-9-21(16)28-23(18)27/h1-12H,14H2.
What are the key properties of 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile?
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile has a molecular weight of 398.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 979025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).