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

C18H18O3S2 — CID 2820181

IUPACethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C18H18O3S2/c1-3-21-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(22-2)23-16/h4-8,12H,3,9-10H2,1-2H3
InChIKeyQQSDCLYLNUEVHU-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.56
Rot. Bonds4

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

ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2820181) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2820181
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Nameethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CC(c1ccccc1)CC2=O
InChIInChI=1S/C18H18O3S2/c1-3-21-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(22-2)23-16/h4-8,12H,3,9-10H2,1-2H3
InChIKeyQQSDCLYLNUEVHU-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate
CID 695057
Ethyl 3-(benzylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778741
Ethyl 3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778748
Ethyl 3-(benzylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778810
Ethyl 4,5,6,7-tetrahydro-3-((1-methylethyl)thio)-4-oxobenzo(c)thiophene-1-carboxylate
CID 2820027
Methyl 4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
CID 137639248
Isopropyl 6,6-dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2820176
Ethyl 3-(Butylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778745
Ethyl 3-[(2-ethoxy-2-oxoethyl)thio]-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778750
Ethyl 4-oxo-3-(propylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778813
Ethyl 3-(sec-butylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778735
Ethyl 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2820181) is ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CC(c1ccccc1)CC2=O.
What is the InChIKey of ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is QQSDCLYLNUEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-3-21-17(20)16-13-9-12(11-7-5-4-6-8-11)10-14(19)15(13)18(22-2)23-16/h4-8,12H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2820181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).