methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate

C13H15NO3S — CID 115098815

IUPACmethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO3S/c1-13(2)7-18-10-6-8(11(15)17-3)4-5-9(10)14-12(13)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyZHDKLKYZFJTWBI-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.54
Rot. Bonds1

About methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate

methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate (PubChem CID 115098815) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
PubChem CID115098815
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCC(C)(C)C(=O)N2
InChIInChI=1S/C13H15NO3S/c1-13(2)7-18-10-6-8(11(15)17-3)4-5-9(10)14-12(13)16/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyZHDKLKYZFJTWBI-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
CID 115096761
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013924
ethyl 2,2-dimethyl-3-oxo-4H-1,4-benzothiazine-7-carboxylate
CID 116994645
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate?
The IUPAC name of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate (CID 115098815) is methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate.
What is the SMILES notation for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate?
The canonical SMILES for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate is COC(=O)c1ccc2c(c1)SCC(C)(C)C(=O)N2.
What is the InChIKey of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate?
The InChIKey is ZHDKLKYZFJTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)7-18-10-6-8(11(15)17-3)4-5-9(10)14-12(13)16/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate?
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate is sourced from PubChem (CID 115098815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).