9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid

C12H14O3S — CID 82388638

IUPAC9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
SMILESCOc1cccc2c1SCCC(C(=O)O)C2
InChIInChI=1S/C12H14O3S/c1-15-10-4-2-3-8-7-9(12(13)14)5-6-16-11(8)10/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyQRIBAYANPVXCQJ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.43
Rot. Bonds2

About 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid

9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid (PubChem CID 82388638) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid.

Molecular Properties

Compound Name9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
PubChem CID82388638
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
SMILESCOc1cccc2c1SCCC(C(=O)O)C2
InChIInChI=1S/C12H14O3S/c1-15-10-4-2-3-8-7-9(12(13)14)5-6-16-11(8)10/h2-4,9H,5-7H2,1H3,(H,13,14)
InChIKeyQRIBAYANPVXCQJ-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-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

9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
CID 82391818
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
(3R)-8-methoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 96616866
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
3-[(1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]cyclobutane-1-carboxylic acid
CID 166267662
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline-3-carboxylic acid
CID 151812922
8-methoxy-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 61292064
2-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134922
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The IUPAC name of 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid (CID 82388638) is 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid.
What is the SMILES notation for 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The canonical SMILES for 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid is COc1cccc2c1SCCC(C(=O)O)C2.
What is the InChIKey of 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The InChIKey is QRIBAYANPVXCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-10-4-2-3-8-7-9(12(13)14)5-6-16-11(8)10/h2-4,9H,5-7H2,1H3,(H,13,14).
What are the key properties of 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid is sourced from PubChem (CID 82388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).