3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid

C15H17ClO4S — CID 82177287

IUPAC3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
SMILESCCOc1cc2c(Cl)c(C(=O)O)sc2cc1OCC(C)C
InChIInChI=1S/C15H17ClO4S/c1-4-19-10-5-9-12(6-11(10)20-7-8(2)3)21-14(13(9)16)15(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyWGHRLTGNOHWFNR-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.69
Rot. Bonds6

About 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid

3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 82177287) has the molecular formula C15H17ClO4S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID82177287
Molecular FormulaC15H17ClO4S
Molecular Weight328.82 g/mol
Exact Mass328.05
IUPAC Name3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
SMILESCCOc1cc2c(Cl)c(C(=O)O)sc2cc1OCC(C)C
InChIInChI=1S/C15H17ClO4S/c1-4-19-10-5-9-12(6-11(10)20-7-8(2)3)21-14(13(9)16)15(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyWGHRLTGNOHWFNR-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-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

3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 91756295
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3-chloro-5,6-dimethoxy-1-benzothiophene-2-carboxamide
CID 70525863
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
3-chloro-5-methoxy-6-propan-2-yloxy-1-benzothiophene-2-carbonyl chloride
CID 94732896
7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
CID 91756165
2-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
2,4-dichlorothieno[2,3-b]thiophene-5-carboxylic acid
CID 117061645
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid (CID 82177287) is 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid is CCOc1cc2c(Cl)c(C(=O)O)sc2cc1OCC(C)C.
What is the InChIKey of 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is WGHRLTGNOHWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4S/c1-4-19-10-5-9-12(6-11(10)20-7-8(2)3)21-14(13(9)16)15(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid?
3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 328.82 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82177287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).