3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid

C10H6Cl2O3S — CID 91756107

IUPAC3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(Cl)c2sc(C(=O)O)c(Cl)c12
InChIInChI=1S/C10H6Cl2O3S/c1-15-5-3-2-4(11)8-6(5)7(12)9(16-8)10(13)14/h2-3H,1H3,(H,13,14)
InChIKeyPQWZVGDYPJEJII-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.91
Rot. Bonds2

About 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid

3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 91756107) has the molecular formula C10H6Cl2O3S and a molecular weight of 277.13 g/mol. Its IUPAC name is 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID91756107
Molecular FormulaC10H6Cl2O3S
Molecular Weight277.13 g/mol
Exact Mass275.94
IUPAC Name3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(Cl)c2sc(C(=O)O)c(Cl)c12
InChIInChI=1S/C10H6Cl2O3S/c1-15-5-3-2-4(11)8-6(5)7(12)9(16-8)10(13)14/h2-3H,1H3,(H,13,14)
InChIKeyPQWZVGDYPJEJII-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,7-trichloro-1-benzothiophene-2-carboxylic acid
CID 16770185
7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
CID 91756165
3,7-dimethoxy-1-benzothiophene-2-carboxylic acid
CID 83919270
(3,7-dichloro-6-methoxy-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 804179
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596
4-(4-chloro-3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 174768563
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
3-(dimethylamino)-7-methoxythieno[3,2-b]pyridine-2-carboxylic acid
CID 155125867
methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
CID 57012464
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257
2-bromo-4-(5-chloro-2-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 66847284
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 91756107) is 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1ccc(Cl)c2sc(C(=O)O)c(Cl)c12.
What is the InChIKey of 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is PQWZVGDYPJEJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O3S/c1-15-5-3-2-4(11)8-6(5)7(12)9(16-8)10(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid?
3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 277.13 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-4-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 91756107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).