11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione

C16H12N4O2S — CID 141140932

IUPAC11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione
SMILESCSc1ncc2c(=O)cc3n(C)c(=O)c4ccccc4n3c2n1
InChIInChI=1S/C16H12N4O2S/c1-19-13-7-12(21)10-8-17-16(23-2)18-14(10)20(13)11-6-4-3-5-9(11)15(19)22/h3-8H,1-2H3
InChIKeyNROUPSDSRKTHES-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.82
Rot. Bonds1

About 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione

11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione (PubChem CID 141140932) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione.

Molecular Properties

Compound Name11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione
PubChem CID141140932
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione
SMILESCSc1ncc2c(=O)cc3n(C)c(=O)c4ccccc4n3c2n1
InChIInChI=1S/C16H12N4O2S/c1-19-13-7-12(21)10-8-17-16(23-2)18-14(10)20(13)11-6-4-3-5-9(11)15(19)22/h3-8H,1-2H3
InChIKeyNROUPSDSRKTHES-UHFFFAOYSA-N
XLogP1.82
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione with MolForge

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Related Compounds

4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 59516503
6-chloro-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135381338
6-(benzenesulfonyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 70895722
6-methylsulfanyl-17-pyridin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
CID 66617405
6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 135382600
6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444
6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 158804346
(8-methyl-2-methylsulfanyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-5-yl) trifluoromethanesulfonate
CID 171546771
6-methylsulfanyl-17-(1,3-thiazol-4-yl)-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
CID 66617416
2-methylsulfanyl-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
CID 68677861
6-(2-chloro-3,5-dimethoxyphenyl)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 137491286
2-ethyl-6-methylsulfanyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523015

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione?
The IUPAC name of 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione (CID 141140932) is 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione.
What is the SMILES notation for 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione?
The canonical SMILES for 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione is CSc1ncc2c(=O)cc3n(C)c(=O)c4ccccc4n3c2n1.
What is the InChIKey of 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione?
The InChIKey is NROUPSDSRKTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-19-13-7-12(21)10-8-17-16(23-2)18-14(10)20(13)11-6-4-3-5-9(11)15(19)22/h3-8H,1-2H3.
What are the key properties of 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione?
11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione has a molecular weight of 324.37 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione is sourced from PubChem (CID 141140932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).