3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one

C17H23NO2S2 — CID 15407422

IUPAC3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H23NO2S2/c1-4-21-16-13-11(9-17(2,3)10-12(13)19)14(22-16)15(20)18-7-5-6-8-18/h4-10H2,1-3H3
InChIKeyXLQLHXUICVSHLX-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.25
Rot. Bonds3

About 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one

3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407422) has the molecular formula C17H23NO2S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407422
Molecular FormulaC17H23NO2S2
Molecular Weight337.51 g/mol
Exact Mass337.12
IUPAC Name3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H23NO2S2/c1-4-21-16-13-11(9-17(2,3)10-12(13)19)14(22-16)15(20)18-7-5-6-8-18/h4-10H2,1-3H3
InChIKeyXLQLHXUICVSHLX-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407422) is 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is XLQLHXUICVSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S2/c1-4-21-16-13-11(9-17(2,3)10-12(13)19)14(22-16)15(20)18-7-5-6-8-18/h4-10H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 337.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).