ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate

C16H18O5S — CID 11450116

IUPACethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCCC(=O)c1cc(O)c2sc(C(=O)OCC)c(C)c2c1O
InChIInChI=1S/C16H18O5S/c1-4-6-10(17)9-7-11(18)15-12(13(9)19)8(3)14(22-15)16(20)21-5-2/h7,18-19H,4-6H2,1-3H3
InChIKeyVQVWQRVXOCDUMN-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.78
Rot. Bonds5

About ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate

ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 11450116) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID11450116
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Nameethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCCC(=O)c1cc(O)c2sc(C(=O)OCC)c(C)c2c1O
InChIInChI=1S/C16H18O5S/c1-4-6-10(17)9-7-11(18)15-12(13(9)19)8(3)14(22-15)16(20)21-5-2/h7,18-19H,4-6H2,1-3H3
InChIKeyVQVWQRVXOCDUMN-UHFFFAOYSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate
CID 118658260
diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
CID 13321436
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate
CID 101246792
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745
ethyl 3-methoxy-4-methylthiophene-2-carboxylate
CID 70658420
1-(5-chloro-3-hydroxy-2-methylphenyl)butan-1-one
CID 90278017
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772

Frequently Asked Questions

What is the IUPAC name of ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate (CID 11450116) is ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate is CCCC(=O)c1cc(O)c2sc(C(=O)OCC)c(C)c2c1O.
What is the InChIKey of ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is VQVWQRVXOCDUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5S/c1-4-6-10(17)9-7-11(18)15-12(13(9)19)8(3)14(22-15)16(20)21-5-2/h7,18-19H,4-6H2,1-3H3.
What are the key properties of ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11450116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).