methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate

C15H11NO3S — CID 3613662

IUPACmethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-13-11(8-9)16-14(17)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,17)
InChIKeyNLHOBRNFNZYJNI-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.19
Rot. Bonds1

About methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate

methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 3613662) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID3613662
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-13-11(8-9)16-14(17)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,17)
InChIKeyNLHOBRNFNZYJNI-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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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate (CID 3613662) is methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is NLHOBRNFNZYJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-19-15(18)9-6-7-13-11(8-9)16-14(17)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,17).
What are the key properties of methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-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-3-carboxylate is sourced from PubChem (CID 3613662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).