2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid

C12H12O3S — CID 117183387

IUPAC2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid
SMILESCCOCc1cc2cccc(C(=O)O)c2s1
InChIInChI=1S/C12H12O3S/c1-2-15-7-9-6-8-4-3-5-10(12(13)14)11(8)16-9/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyKVQQRLVRQFVLMS-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.14
Rot. Bonds4

About 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid

2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid (PubChem CID 117183387) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid.

Molecular Properties

Compound Name2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid
PubChem CID117183387
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid
SMILESCCOCc1cc2cccc(C(=O)O)c2s1
InChIInChI=1S/C12H12O3S/c1-2-15-7-9-6-8-4-3-5-10(12(13)14)11(8)16-9/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyKVQQRLVRQFVLMS-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-benzothiophene-7-carboxylic acid
CID 84674306
2-(2-methylpropyl)-1-benzothiophene-7-carboxylic acid
CID 84697812
2-(ethoxymethyl)-1-benzothiophene
CID 89227680
CID 86730690
CID 86730690
2-ethoxy-1,3-benzothiazole-7-carboxylic acid
CID 119086424
ethanol;ethoxyethane;2-hydroxybenzoic acid
CID 69130253
2-(ethoxymethyl)-5-methylfuran-3-carboxylic acid
CID 587459
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
3-(ethoxymethoxy)-4-iodonaphthalene-2-carboxylic acid
CID 176641560
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2-hydroxy-1-(2-methyl-1-benzothiophen-7-yl)ethanone
CID 12623906
3-ethoxy-2-hydroxybenzoic acid
CID 13026922

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid?
The IUPAC name of 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid (CID 117183387) is 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid.
What is the SMILES notation for 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid?
The canonical SMILES for 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid is CCOCc1cc2cccc(C(=O)O)c2s1.
What is the InChIKey of 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid?
The InChIKey is KVQQRLVRQFVLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-15-7-9-6-8-4-3-5-10(12(13)14)11(8)16-9/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid?
2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-1-benzothiophene-7-carboxylic acid is sourced from PubChem (CID 117183387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).