1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

C21H16N2O2S — CID 135027391

IUPAC1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(c2ccncc2)C12C=CC(=O)C=C2
InChIInChI=1S/C21H16N2O2S/c1-23-20(25)19(26-17-5-3-2-4-6-17)18(15-9-13-22-14-10-15)21(23)11-7-16(24)8-12-21/h2-14H,1H3
InChIKeyRNQIZFCXAOOOJT-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.49
Rot. Bonds3

About 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione

1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 135027391) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID135027391
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(c2ccncc2)C12C=CC(=O)C=C2
InChIInChI=1S/C21H16N2O2S/c1-23-20(25)19(26-17-5-3-2-4-6-17)18(15-9-13-22-14-10-15)21(23)11-7-16(24)8-12-21/h2-14H,1H3
InChIKeyRNQIZFCXAOOOJT-UHFFFAOYSA-N
XLogP3.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Benzyl-5-(4-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1940966
N-(2-cyanoethyl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 4878299
1-[(E)-3-(3-Pyridyl)prop-2-en-1-yl]-6-(phenylthio)thymine
CID 6474745
(5Z)-3-(1-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5852660
4,6,6-trimethyl-3-(pyridin-2-ylsulfanyl)-5,6-dihydropyridin-2(1H)-one
CID 658844
[4-[(4-Methylsulfanylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 796448
(5Z)-2-(4-methylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 118719681
(5Z)-2-(4-methylphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
CID 118719682
(5Z)-3-cyclohexyl-5-(pyridin-4-ylmethylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 5947491
(E)-N-[[4-(benzenesulfonyl)phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 70978977
3-[(4-methylphenyl)thio]-N-(4-pyridinylmethyl)propanamide
CID 951570
2-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 2279899

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 135027391) is 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is CN1C(=O)C(Sc2ccccc2)=C(c2ccncc2)C12C=CC(=O)C=C2.
What is the InChIKey of 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is RNQIZFCXAOOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c1-23-20(25)19(26-17-5-3-2-4-6-17)18(15-9-13-22-14-10-15)21(23)11-7-16(24)8-12-21/h2-14H,1H3.
What are the key properties of 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione?
1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 360.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylsulfanyl-4-pyridin-4-yl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 135027391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).