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

C18H25NO2S2 — CID 22132962

IUPAC6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-4-9-22-17-14-12(10-18(2,3)11-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h4-11H2,1-3H3
InChIKeyMOBIYPHMIVSNJI-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.64
Rot. Bonds4

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

6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 22132962) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID22132962
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Name6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCCCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-4-9-22-17-14-12(10-18(2,3)11-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h4-11H2,1-3H3
InChIKeyMOBIYPHMIVSNJI-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 22132962) is 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CCCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is MOBIYPHMIVSNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-4-9-22-17-14-12(10-18(2,3)11-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h4-11H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 351.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 22132962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).