ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C20H22O3S2 — CID 2778741

IUPACethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O3S2/c1-4-23-18(22)17-14-10-20(2,3)11-15(21)16(14)19(25-17)24-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyXFYSUPHMJSFOLU-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.37
Rot. Bonds5

About ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 2778741) has the molecular formula C20H22O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID2778741
Molecular FormulaC20H22O3S2
Molecular Weight374.53 g/mol
Exact Mass374.10
IUPAC Nameethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SCc2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O3S2/c1-4-23-18(22)17-14-10-20(2,3)11-15(21)16(14)19(25-17)24-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKeyXFYSUPHMJSFOLU-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 2778741) is ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SCc2ccccc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is XFYSUPHMJSFOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3S2/c1-4-23-18(22)17-14-10-20(2,3)11-15(21)16(14)19(25-17)24-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3.
What are the key properties of ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).