2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile

C17H14N2O2S — CID 22122760

IUPAC2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
SMILESCC1(C)C=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2O1
InChIInChI=1S/C17H14N2O2S/c1-17(2)9-13(19-7-3-4-14(20)16(19)22)12-8-11(10-18)5-6-15(12)21-17/h3-6,8-9H,7H2,1-2H3
InChIKeyGMOPDQKWXNWWMZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.84
Rot. Bonds1

About 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile

2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile (PubChem CID 22122760) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
PubChem CID22122760
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
SMILESCC1(C)C=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2O1
InChIInChI=1S/C17H14N2O2S/c1-17(2)9-13(19-7-3-4-14(20)16(19)22)12-8-11(10-18)5-6-15(12)21-17/h3-6,8-9H,7H2,1-2H3
InChIKeyGMOPDQKWXNWWMZ-UHFFFAOYSA-N
XLogP2.84
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile (CID 22122760) is 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile is CC1(C)C=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The InChIKey is GMOPDQKWXNWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-17(2)9-13(19-7-3-4-14(20)16(19)22)12-8-11(10-18)5-6-15(12)21-17/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile is sourced from PubChem (CID 22122760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).