7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid

C14H12O3S — CID 83234845

IUPAC7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1scc(C(=O)O)c1-2
InChIInChI=1S/C14H12O3S/c1-17-9-3-4-10-8(6-9)2-5-12-13(10)11(7-18-12)14(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyROHYNYVBMMWTIV-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.22
Rot. Bonds2

About 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid

7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid (PubChem CID 83234845) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid
PubChem CID83234845
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1scc(C(=O)O)c1-2
InChIInChI=1S/C14H12O3S/c1-17-9-3-4-10-8(6-9)2-5-12-13(10)11(7-18-12)14(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyROHYNYVBMMWTIV-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-methoxy-4,5-dihydrobenzo[g][2]benzofuran-1-yl)-phenylmethanone
CID 102169217
7-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54106372
2-[2-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17377204
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
(3S)-5-[(7-methoxy-1-methoxycarbonyl-4,5-dihydrobenzo[e][1]benzothiol-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 27525323
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)acetamide
CID 10888983
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
(2E)-2-hydroxyimino-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6412519
2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol
CID 24762424

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid?
The IUPAC name of 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid (CID 83234845) is 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid.
What is the SMILES notation for 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid?
The canonical SMILES for 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid is COc1ccc2c(c1)CCc1scc(C(=O)O)c1-2.
What is the InChIKey of 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid?
The InChIKey is ROHYNYVBMMWTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-17-9-3-4-10-8(6-9)2-5-12-13(10)11(7-18-12)14(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16).
What are the key properties of 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid?
7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,5-dihydrobenzo[e][1]benzothiole-1-carboxylic acid is sourced from PubChem (CID 83234845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).