methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C14H13N3O4S2 — CID 2821716

IUPACmethyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SC)nc1-2
InChIInChI=1S/C14H13N3O4S2/c1-17-10-6-8(13(18)21-2)4-5-9(10)12-11(23(17,19)20)7-15-14(16-12)22-3/h4-7H,1-3H3
InChIKeyARJWEPNAUBZBJB-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.79
Rot. Bonds2

About methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 2821716) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID2821716
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Namemethyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SC)nc1-2
InChIInChI=1S/C14H13N3O4S2/c1-17-10-6-8(13(18)21-2)4-5-9(10)12-11(23(17,19)20)7-15-14(16-12)22-3/h4-7H,1-3H3
InChIKeyARJWEPNAUBZBJB-UHFFFAOYSA-N
XLogP1.79
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 2821716) is methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SC)nc1-2.
What is the InChIKey of methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is ARJWEPNAUBZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c1-17-10-6-8(13(18)21-2)4-5-9(10)12-11(23(17,19)20)7-15-14(16-12)22-3/h4-7H,1-3H3.
What are the key properties of methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 2821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).