3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid

C14H15ClO4S — CID 91756295

IUPAC3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCOC(OCC)c1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C14H15ClO4S/c1-3-18-14(19-4-2)8-5-6-9-10(7-8)20-12(11(9)15)13(16)17/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyQPQRKNDOWNXZLQ-UHFFFAOYSA-N
MW314.79 g/mol
LogP4.32
Rot. Bonds6

About 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid

3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 91756295) has the molecular formula C14H15ClO4S and a molecular weight of 314.79 g/mol. Its IUPAC name is 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID91756295
Molecular FormulaC14H15ClO4S
Molecular Weight314.79 g/mol
Exact Mass314.04
IUPAC Name3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
SMILESCCOC(OCC)c1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C14H15ClO4S/c1-3-18-14(19-4-2)8-5-6-9-10(7-8)20-12(11(9)15)13(16)17/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyQPQRKNDOWNXZLQ-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
3-chloro-6-(diethoxymethyl)-1-benzothiophene
CID 91756094
3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 82177287
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
1-(6-bromo-3-chloro-1-benzothiophen-2-yl)ethanone
CID 131145979
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid (CID 91756295) is 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid is CCOC(OCC)c1ccc2c(Cl)c(C(=O)O)sc2c1.
What is the InChIKey of 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is QPQRKNDOWNXZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4S/c1-3-18-14(19-4-2)8-5-6-9-10(7-8)20-12(11(9)15)13(16)17/h5-7,14H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid?
3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 314.79 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 91756295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).