methyl benzo[b][1,4]benzothiazepine-9-carboxylate

C15H11NO2S — CID 13013929

IUPACmethyl benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1N=C2
InChIInChI=1S/C15H11NO2S/c1-18-15(17)10-6-7-11-9-16-12-4-2-3-5-13(12)19-14(11)8-10/h2-9H,1H3
InChIKeyHDWINWFAMOEMBW-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.69
Rot. Bonds1

About methyl benzo[b][1,4]benzothiazepine-9-carboxylate

methyl benzo[b][1,4]benzothiazepine-9-carboxylate (PubChem CID 13013929) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl benzo[b][1,4]benzothiazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl benzo[b][1,4]benzothiazepine-9-carboxylate
PubChem CID13013929
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Namemethyl benzo[b][1,4]benzothiazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccccc1N=C2
InChIInChI=1S/C15H11NO2S/c1-18-15(17)10-6-7-11-9-16-12-4-2-3-5-13(12)19-14(11)8-10/h2-9H,1H3
InChIKeyHDWINWFAMOEMBW-UHFFFAOYSA-N
XLogP3.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 11H-benzo[c][1]benzazepine-3-carboxylate
CID 42635521
methyl 10-carbonochloridoylphenothiazine-3-carboxylate
CID 154117249
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013924
methyl 11H-benzo[c][1]benzazepine-1-carboxylate
CID 46889923
methyl 6-sulfanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 4247470
methyl phenazine-2-carboxylate
CID 617185
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 1,5-benzothiazepine-7-carboxylate
CID 152596688
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl benzo[b][1,4]benzothiazepine-9-carboxylate?
The IUPAC name of methyl benzo[b][1,4]benzothiazepine-9-carboxylate (CID 13013929) is methyl benzo[b][1,4]benzothiazepine-9-carboxylate.
What is the SMILES notation for methyl benzo[b][1,4]benzothiazepine-9-carboxylate?
The canonical SMILES for methyl benzo[b][1,4]benzothiazepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccccc1N=C2.
What is the InChIKey of methyl benzo[b][1,4]benzothiazepine-9-carboxylate?
The InChIKey is HDWINWFAMOEMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-18-15(17)10-6-7-11-9-16-12-4-2-3-5-13(12)19-14(11)8-10/h2-9H,1H3.
What are the key properties of methyl benzo[b][1,4]benzothiazepine-9-carboxylate?
methyl benzo[b][1,4]benzothiazepine-9-carboxylate has a molecular weight of 269.33 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzo[b][1,4]benzothiazepine-9-carboxylate is sourced from PubChem (CID 13013929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).