ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate

C17H16O4S — CID 10335917

IUPACethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1c2ccccc2SC1c1cc(O)ccc1O
InChIInChI=1S/C17H16O4S/c1-2-21-17(20)15-11-5-3-4-6-14(11)22-16(15)12-9-10(18)7-8-13(12)19/h3-9,15-16,18-19H,2H2,1H3
InChIKeyGYWGEBSEGOEPGE-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.59
Rot. Bonds3

About ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate

ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 10335917) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate
PubChem CID10335917
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1c2ccccc2SC1c1cc(O)ccc1O
InChIInChI=1S/C17H16O4S/c1-2-21-17(20)15-11-5-3-4-6-14(11)22-16(15)12-9-10(18)7-8-13(12)19/h3-9,15-16,18-19H,2H2,1H3
InChIKeyGYWGEBSEGOEPGE-UHFFFAOYSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 157220338
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
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ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
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CID 136823835
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
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ethyl 2-oxo-3,4-dihydro-1H-quinazoline-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate (CID 10335917) is ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate is CCOC(=O)C1c2ccccc2SC1c1cc(O)ccc1O.
What is the InChIKey of ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is GYWGEBSEGOEPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-21-17(20)15-11-5-3-4-6-14(11)22-16(15)12-9-10(18)7-8-13(12)19/h3-9,15-16,18-19H,2H2,1H3.
What are the key properties of ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dihydroxyphenyl)-2,3-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 10335917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).