5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid

C13H13ClO3S — CID 84750761

IUPAC5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
SMILESCCCCOc1ccc2sc(C(=O)O)c(Cl)c2c1
InChIInChI=1S/C13H13ClO3S/c1-2-3-6-17-8-4-5-10-9(7-8)11(14)12(18-10)13(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyGEUWNMBQSQLTNB-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.43
Rot. Bonds5

About 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid

5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 84750761) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID84750761
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
SMILESCCCCOc1ccc2sc(C(=O)O)c(Cl)c2c1
InChIInChI=1S/C13H13ClO3S/c1-2-3-6-17-8-4-5-10-9(7-8)11(14)12(18-10)13(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyGEUWNMBQSQLTNB-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-chloro-1-benzothiophene-2-carboxylic acid
CID 94036743
2,8-dipentoxydibenzothiophene
CID 141427401
3-chloro-5-methoxy-N-pentyl-1-benzothiophene-2-carboxamide
CID 19225565
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225604
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
N-(4-butylphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225588
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
1-chloro-6-octoxynaphthalene-2-carboxylic acid
CID 57123224
phenyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225760
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 91756295

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid (CID 84750761) is 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid is CCCCOc1ccc2sc(C(=O)O)c(Cl)c2c1.
What is the InChIKey of 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is GEUWNMBQSQLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-2-3-6-17-8-4-5-10-9(7-8)11(14)12(18-10)13(15)16/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid?
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 84750761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).