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

C18H25NO2S2 — CID 15407425

IUPAC6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Sc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-11(2)22-17-14-12(9-18(3,4)10-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h11H,5-10H2,1-4H3
InChIKeyXXILLUGAHWUOBI-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.64
Rot. Bonds3

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

6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407425) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407425
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Name6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(C)Sc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H25NO2S2/c1-11(2)22-17-14-12(9-18(3,4)10-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h11H,5-10H2,1-4H3
InChIKeyXXILLUGAHWUOBI-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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-propan-2-ylsulfanyl-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-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407425) is 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CC(C)Sc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is XXILLUGAHWUOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-11(2)22-17-14-12(9-18(3,4)10-13(14)20)15(23-17)16(21)19-7-5-6-8-19/h11H,5-10H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 351.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).