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

C16H21NO4S2 — CID 15407420

IUPAC6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C16H21NO4S2/c1-16(2)8-10-12(11(18)9-16)15(23(3,20)21)22-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeySMALZSPQKVRPOT-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.54
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407420) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407420
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C16H21NO4S2/c1-16(2)8-10-12(11(18)9-16)15(23(3,20)21)22-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeySMALZSPQKVRPOT-UHFFFAOYSA-N
XLogP2.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,6-dimethyl-3-methylsulfonyl-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-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407420) is 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C(=O)N3CCCC3)c2C1.
What is the InChIKey of 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is SMALZSPQKVRPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-16(2)8-10-12(11(18)9-16)15(23(3,20)21)22-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 355.48 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfonyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).