methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

C15H11NO3S — CID 13013924

IUPACmethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1NC2=O
InChIInChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-10-13(8-9)20-12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyPHXUWMDYBKZVSF-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.19
Rot. Bonds1

About methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate

methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (PubChem CID 13013924) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
PubChem CID13013924
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1NC2=O
InChIInChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-10-13(8-9)20-12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17)
InChIKeyPHXUWMDYBKZVSF-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013925
methyl 6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 23464484
methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 4247470
9-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
CID 150355341
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
ethyl 10H-phenothiazine-3-carboxylate
CID 163320845
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
methyl 3-methylidene-2-oxo-1H-indole-5-carboxylate
CID 59474018

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The IUPAC name of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate (CID 13013924) is methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The canonical SMILES for methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccccc1NC2=O.
What is the InChIKey of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
The InChIKey is PHXUWMDYBKZVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-10-13(8-9)20-12-5-3-2-4-11(12)16-14(10)17/h2-8H,1H3,(H,16,17).
What are the key properties of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate?
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate is sourced from PubChem (CID 13013924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).