methyl 1,5-benzothiazepine-7-carboxylate

C11H9NO2S — CID 152596688

IUPACmethyl 1,5-benzothiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=CC=CS2
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-3-4-10-9(7-8)12-5-2-6-15-10/h2-7H,1H3
InChIKeyYWPZRBHJQJIRKI-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.79
Rot. Bonds1

About methyl 1,5-benzothiazepine-7-carboxylate

methyl 1,5-benzothiazepine-7-carboxylate (PubChem CID 152596688) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl 1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-benzothiazepine-7-carboxylate
PubChem CID152596688
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Namemethyl 1,5-benzothiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=CC=CS2
InChIInChI=1S/C11H9NO2S/c1-14-11(13)8-3-4-10-9(7-8)12-5-2-6-15-10/h2-7H,1H3
InChIKeyYWPZRBHJQJIRKI-UHFFFAOYSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,5-benzothiazepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate
CID 163802542
methyl 3-fluoroindole-6-carboxylate
CID 91109342
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl thiopyrano[3,2-b][1]benzazepine-8-carboxylate
CID 87794639
methyl benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013929
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-benzazocine-8-carboxylate
CID 66941950
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-benzothiazepine-7-carboxylate?
The IUPAC name of methyl 1,5-benzothiazepine-7-carboxylate (CID 152596688) is methyl 1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for methyl 1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for methyl 1,5-benzothiazepine-7-carboxylate is COC(=O)c1ccc2c(c1)N=CC=CS2.
What is the InChIKey of methyl 1,5-benzothiazepine-7-carboxylate?
The InChIKey is YWPZRBHJQJIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-14-11(13)8-3-4-10-9(7-8)12-5-2-6-15-10/h2-7H,1H3.
What are the key properties of methyl 1,5-benzothiazepine-7-carboxylate?
methyl 1,5-benzothiazepine-7-carboxylate has a molecular weight of 219.27 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 152596688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).