ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

C15H19NO3S2 — CID 3808655

IUPACethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCC(=CN(C)C)C2=O
InChIInChI=1S/C15H19NO3S2/c1-5-19-14(18)13-10-7-6-9(8-16(2)3)12(17)11(10)15(20-4)21-13/h8H,5-7H2,1-4H3
InChIKeyUQVURMRMORURAI-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.22
Rot. Bonds4

About ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 3808655) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID3808655
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Nameethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCC(=CN(C)C)C2=O
InChIInChI=1S/C15H19NO3S2/c1-5-19-14(18)13-10-7-6-9(8-16(2)3)12(17)11(10)15(20-4)21-13/h8H,5-7H2,1-4H3
InChIKeyUQVURMRMORURAI-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (CID 3808655) is ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CCC(=CN(C)C)C2=O.
What is the InChIKey of ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is UQVURMRMORURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-5-19-14(18)13-10-7-6-9(8-16(2)3)12(17)11(10)15(20-4)21-13/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 325.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 3808655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).