4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile

C19H14N2O3S — CID 981572

IUPAC4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C19H14N2O3S/c1-11-7-12(2)21-18(15(11)9-20)25-10-16(22)14-8-13-5-3-4-6-17(13)24-19(14)23/h3-8H,10H2,1-2H3
InChIKeyZAFZDSFBJJYFSO-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.65
Rot. Bonds4

About 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 981572) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile
PubChem CID981572
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C19H14N2O3S/c1-11-7-12(2)21-18(15(11)9-20)25-10-16(22)14-8-13-5-3-4-6-17(13)24-19(14)23/h3-8H,10H2,1-2H3
InChIKeyZAFZDSFBJJYFSO-UHFFFAOYSA-N
XLogP3.65
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.65
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 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile (CID 981572) is 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is ZAFZDSFBJJYFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-11-7-12(2)21-18(15(11)9-20)25-10-16(22)14-8-13-5-3-4-6-17(13)24-19(14)23/h3-8H,10H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 350.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 981572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).