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

C14H18O3S2 — CID 2820027

IUPACethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c2c1CCCC2=O
InChIInChI=1S/C14H18O3S2/c1-4-17-13(16)12-9-6-5-7-10(15)11(9)14(19-12)18-8(2)3/h8H,4-7H2,1-3H3
InChIKeyCMDNLAPAEVHOQL-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.94
Rot. Bonds4

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

ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2820027) has the molecular formula C14H18O3S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2820027
Molecular FormulaC14H18O3S2
Molecular Weight298.43 g/mol
Exact Mass298.07
IUPAC Nameethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c2c1CCCC2=O
InChIInChI=1S/C14H18O3S2/c1-4-17-13(16)12-9-6-5-7-10(15)11(9)14(19-12)18-8(2)3/h8H,4-7H2,1-3H3
InChIKeyCMDNLAPAEVHOQL-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.94
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-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2820027) is ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC(C)C)c2c1CCCC2=O.
What is the InChIKey of ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is CMDNLAPAEVHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S2/c1-4-17-13(16)12-9-6-5-7-10(15)11(9)14(19-12)18-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-propan-2-ylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).