methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

C19H21N3O5S2 — CID 2821717

IUPACmethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2
InChIInChI=1S/C19H21N3O5S2/c1-19(2,3)15(23)10-28-18-20-9-14-16(21-18)12-7-6-11(17(24)27-5)8-13(12)22(4)29(14,25)26/h6-9H,10H2,1-5H3
InChIKeyMRGYPPJLYCBPLB-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate

methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (PubChem CID 2821717) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
PubChem CID2821717
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Namemethyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2
InChIInChI=1S/C19H21N3O5S2/c1-19(2,3)15(23)10-28-18-20-9-14-16(21-18)12-7-6-11(17(24)27-5)8-13(12)22(4)29(14,25)26/h6-9H,10H2,1-5H3
InChIKeyMRGYPPJLYCBPLB-UHFFFAOYSA-N
XLogP2.78
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate with MolForge

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Related Compounds

Ethyl 3-[2-({9-methyl-8,8-dioxo-8lambda6-thia-3,5,9-triazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2(7),3,5,10,12-hexaen-4-yl}sulfanyl)acetamido]benzoate
CID 16025483
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 12006032
ethyl 2-({[(6-ethyl-5,5-dioxido-6H-pyrimido[5,4-c][2,1]benzothiazin-2-yl)thio]acetyl}amino)benzoate
CID 16025515
Methyl 6-methyl-2-methylsulfanyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 2821716
Methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 2821721
Methyl 2-(4-sulfamoylanilino)quinazoline-7-carboxylate
CID 67080803
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208011
Methyl 6-(3-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208035
Methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208080
Methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-phenylpyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208170
Methyl-4-methyl-3-[2-(methylsulfanyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]benzoate
CID 86695858
methyl 3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
CID 124018938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The IUPAC name of methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate (CID 2821717) is methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate.
What is the SMILES notation for methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The canonical SMILES for methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)c1cnc(SCC(=O)C(C)(C)C)nc1-2.
What is the InChIKey of methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
The InChIKey is MRGYPPJLYCBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-19(2,3)15(23)10-28-18-20-9-14-16(21-18)12-7-6-11(17(24)27-5)8-13(12)22(4)29(14,25)26/h6-9H,10H2,1-5H3.
What are the key properties of methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate?
methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methyl-5,5-dioxopyrimido[5,4-c][2,1]benzothiazine-8-carboxylate is sourced from PubChem (CID 2821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).