7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C14H12O3S — CID 3691174

IUPAC7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyQMMBYYCLUIZAIF-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.22
Rot. Bonds2

About 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 3691174) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID3691174
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2
InChIInChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyQMMBYYCLUIZAIF-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

6-Fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid
CID 168780899
2-[5-(4-Methoxybenzoyl)-2-thienyl]acetic acid
CID 3509505
4-[2,2-Dimethyl-4-(5-methyl-thiophen-2-yl)-2H-benzo[g]chromen-7-yl]-benzoic acid
CID 9845382
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-(3-(Naphthalen-1-yloxy)propyl)benzo[b]thiophene-2-carboxylic acid
CID 71545164
Ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
CID 118707763
Propan-2-yl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
CID 118707764
6-Cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127027026
6-Chloro-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127028000
4-(4-Methoxyphenyl)-5-methylthiophene-2-carboxylic acid
CID 3865966

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 3691174) is 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is COc1ccc2c(c1)CCc1cc(C(=O)O)sc1-2.
What is the InChIKey of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is QMMBYYCLUIZAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16).
What are the key properties of 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-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[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 3691174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).