3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid

C16H16O3S2 — CID 79205672

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(OCC2CSc3ccccc32)c(C(=O)O)s1
InChIInChI=1S/C16H16O3S2/c1-2-11-7-13(15(21-11)16(17)18)19-8-10-9-20-14-6-4-3-5-12(10)14/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyQDQIZCRDUSAUGT-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.28
Rot. Bonds5

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid

3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid (PubChem CID 79205672) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
PubChem CID79205672
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
SMILESCCc1cc(OCC2CSc3ccccc32)c(C(=O)O)s1
InChIInChI=1S/C16H16O3S2/c1-2-11-7-13(15(21-11)16(17)18)19-8-10-9-20-14-6-4-3-5-12(10)14/h3-7,10H,2,8-9H2,1H3,(H,17,18)
InChIKeyQDQIZCRDUSAUGT-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid (CID 79205672) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid is CCc1cc(OCC2CSc3ccccc32)c(C(=O)O)s1.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid?
The InChIKey is QDQIZCRDUSAUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-2-11-7-13(15(21-11)16(17)18)19-8-10-9-20-14-6-4-3-5-12(10)14/h3-7,10H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid?
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 79205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).