2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile

C18H16N2O2S — CID 22122804

IUPAC2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
SMILESCC1=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C18H16N2O2S/c1-11-16(20-8-4-5-14(21)17(20)23)13-9-12(10-19)6-7-15(13)22-18(11,2)3/h4-7,9H,8H2,1-3H3
InChIKeyPKEOKBXWMNRHBW-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.23
Rot. Bonds1

About 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile

2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile (PubChem CID 22122804) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
PubChem CID22122804
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
SMILESCC1=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C18H16N2O2S/c1-11-16(20-8-4-5-14(21)17(20)23)13-9-12(10-19)6-7-15(13)22-18(11,2)3/h4-7,9H,8H2,1-3H3
InChIKeyPKEOKBXWMNRHBW-UHFFFAOYSA-N
XLogP3.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile
CID 22122760
4-(5-chloro-2-oxo-1-pyridinyl)-2,2,3-trimethylchromene-6-carbonitrile
CID 22123092
2,2-dimethyl-3-methylidene-4-oxochromene-6-carbonitrile
CID 14517982
2,2,3-trimethyl-4-[(6-sulfanylidene-1H-pyridazin-3-yl)sulfanyl]chromene-6-carbonitrile
CID 22122906
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
2,2-dimethyl-3-(methylaminomethyl)-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228743
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
CID 19387172
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
3-(diethylaminomethyl)-2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromene-6-carbonitrile
CID 15228746
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
CID 19387255

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The IUPAC name of 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile (CID 22122804) is 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile.
What is the SMILES notation for 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The canonical SMILES for 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile is CC1=C(N2CC=CC(=O)C2=S)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
The InChIKey is PKEOKBXWMNRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-11-16(20-8-4-5-14(21)17(20)23)13-9-12(10-19)6-7-15(13)22-18(11,2)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile?
2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(5-oxo-6-sulfanylidene-2H-pyridin-1-yl)chromene-6-carbonitrile is sourced from PubChem (CID 22122804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).