5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile

C20H16N2O3S — CID 18171698

IUPAC5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2cc(=O)oc3cc(C)ccc23)nc1C
InChIInChI=1S/C20H16N2O3S/c1-11-4-5-16-15(8-19(24)25-18(16)6-11)10-26-20-14(9-21)7-17(13(3)23)12(2)22-20/h4-8H,10H2,1-3H3
InChIKeyNZOGGHJFHCGKEY-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.17
Rot. Bonds4

About 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 18171698) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID18171698
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2cc(=O)oc3cc(C)ccc23)nc1C
InChIInChI=1S/C20H16N2O3S/c1-11-4-5-16-15(8-19(24)25-18(16)6-11)10-26-20-14(9-21)7-17(13(3)23)12(2)22-20/h4-8H,10H2,1-3H3
InChIKeyNZOGGHJFHCGKEY-UHFFFAOYSA-N
XLogP4.17
TPSA83.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.17
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 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 18171698) is 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2cc(=O)oc3cc(C)ccc23)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is NZOGGHJFHCGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-11-4-5-16-15(8-19(24)25-18(16)6-11)10-26-20-14(9-21)7-17(13(3)23)12(2)22-20/h4-8H,10H2,1-3H3.
What are the key properties of 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18171698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).