methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate

C12H13NO5S — CID 115098592

IUPACmethyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)(=O)CC(C)C(=O)N2
InChIInChI=1S/C12H13NO5S/c1-7-6-19(16,17)10-8(12(15)18-2)4-3-5-9(10)13-11(7)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyOLSHPXSAOHJHIH-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.84
Rot. Bonds1

About methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate

methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate (PubChem CID 115098592) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
PubChem CID115098592
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1S(=O)(=O)CC(C)C(=O)N2
InChIInChI=1S/C12H13NO5S/c1-7-6-19(16,17)10-8(12(15)18-2)4-3-5-9(10)13-11(7)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyOLSHPXSAOHJHIH-UHFFFAOYSA-N
XLogP0.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-8-carboxylate
CID 115098796
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
methyl 3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-5-carboxylate
CID 115095848
methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carboxylate
CID 127243793
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1H-1,5-benzodiazepine-6-carboxylate
CID 115098711
methyl 3,4-dimethyl-2,3-dihydro-1H-quinoxaline-5-carboxylate
CID 115096466
methyl 3-fluoro-2,3-dihydro-1H-indole-4-carboxylate
CID 117110564
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate?
The IUPAC name of methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate (CID 115098592) is methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate?
The canonical SMILES for methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate is COC(=O)c1cccc2c1S(=O)(=O)CC(C)C(=O)N2.
What is the InChIKey of methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate?
The InChIKey is OLSHPXSAOHJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7-6-19(16,17)10-8(12(15)18-2)4-3-5-9(10)13-11(7)14/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate?
methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate has a molecular weight of 283.31 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-9-carboxylate is sourced from PubChem (CID 115098592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).