ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate

C15H18O4S2 — CID 70033765

IUPACethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(C)(C)/C(=C\O)C2=O
InChIInChI=1S/C15H18O4S2/c1-5-19-13(18)12-8-6-15(2,3)9(7-16)11(17)10(8)14(20-4)21-12/h7,16H,5-6H2,1-4H3/b9-7-
InChIKeyFAIHXFFPCUKKHZ-CLFYSBASSA-N
MW326.44 g/mol
LogP3.85
Rot. Bonds3

About ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate

ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate (PubChem CID 70033765) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
PubChem CID70033765
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Nameethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(C)(C)/C(=C\O)C2=O
InChIInChI=1S/C15H18O4S2/c1-5-19-13(18)12-8-6-15(2,3)9(7-16)11(17)10(8)14(20-4)21-12/h7,16H,5-6H2,1-4H3/b9-7-
InChIKeyFAIHXFFPCUKKHZ-CLFYSBASSA-N
XLogP3.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dimethyl-8-methylsulfanyl-3,5-dihydro-2H-thieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 126604691
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 15885619
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
cyclohexyl 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820170
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
CID 2778758
ethyl 3-benzylsulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 2820080
ethyl 4,4-dimethyl-8-methylsulfonyl-1,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 142089021
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate (CID 70033765) is ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CC(C)(C)/C(=C\O)C2=O.
What is the InChIKey of ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate?
The InChIKey is FAIHXFFPCUKKHZ-CLFYSBASSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-5-19-13(18)12-8-6-15(2,3)9(7-16)11(17)10(8)14(20-4)21-12/h7,16H,5-6H2,1-4H3/b9-7-.
What are the key properties of ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate?
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 70033765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).