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

C17H20F3NO2S2 — CID 15407424

IUPAC6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCC(F)(F)F)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C17H20F3NO2S2/c1-16(2)7-10-12(11(22)8-16)15(24-9-17(18,19)20)25-13(10)14(23)21-5-3-4-6-21/h3-9H2,1-2H3
InChIKeyDMGGEKMJVDIVNT-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.79
Rot. Bonds3

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

6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407424) has the molecular formula C17H20F3NO2S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407424
Molecular FormulaC17H20F3NO2S2
Molecular Weight391.48 g/mol
Exact Mass391.09
IUPAC Name6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(SCC(F)(F)F)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C17H20F3NO2S2/c1-16(2)7-10-12(11(22)8-16)15(24-9-17(18,19)20)25-13(10)14(23)21-5-3-4-6-21/h3-9H2,1-2H3
InChIKeyDMGGEKMJVDIVNT-UHFFFAOYSA-N
XLogP4.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407424) is 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(SCC(F)(F)F)sc(C(=O)N3CCCC3)c2C1.
What is the InChIKey of 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is DMGGEKMJVDIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2S2/c1-16(2)7-10-12(11(22)8-16)15(24-9-17(18,19)20)25-13(10)14(23)21-5-3-4-6-21/h3-9H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 391.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-3-(2,2,2-trifluoroethylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).