8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

C11H13NO3S — CID 68639724

IUPAC8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCOc1ccc2c(c1)SCCN(C(=O)O)C2
InChIInChI=1S/C11H13NO3S/c1-15-9-3-2-8-7-12(11(13)14)4-5-16-10(8)6-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyOJGQJFZEJRHVSL-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.28
Rot. Bonds1

About 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid

8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (PubChem CID 68639724) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.

Molecular Properties

Compound Name8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
PubChem CID68639724
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
SMILESCOc1ccc2c(c1)SCCN(C(=O)O)C2
InChIInChI=1S/C11H13NO3S/c1-15-9-3-2-8-7-12(11(13)14)4-5-16-10(8)6-9/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyOJGQJFZEJRHVSL-UHFFFAOYSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid 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

7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
4-O-tert-butyl 8-O-methyl 3,5-dihydro-2H-1,4-benzothiazepine-4,8-dicarboxylate
CID 170334114
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
CID 143416841
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The IUPAC name of 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid (CID 68639724) is 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid.
What is the SMILES notation for 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The canonical SMILES for 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is COc1ccc2c(c1)SCCN(C(=O)O)C2.
What is the InChIKey of 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
The InChIKey is OJGQJFZEJRHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-9-3-2-8-7-12(11(13)14)4-5-16-10(8)6-9/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid?
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid is sourced from PubChem (CID 68639724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).