ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C14H18O3S2 — CID 2778813

IUPACethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C14H18O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3-8H2,1-2H3
InChIKeyLVWYWXLMDBCCKZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.95
Rot. Bonds5

About ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778813) has the molecular formula C14H18O3S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778813
Molecular FormulaC14H18O3S2
Molecular Weight298.43 g/mol
Exact Mass298.07
IUPAC Nameethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C14H18O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3-8H2,1-2H3
InChIKeyLVWYWXLMDBCCKZ-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778813) is ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCCSc1sc(C(=O)OCC)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is LVWYWXLMDBCCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-propylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).