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

C16H21NO2S2 — CID 15407417

IUPAC6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO2S2/c1-16(2)8-10-12(11(18)9-16)15(20-3)21-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeyXMACMTBXXZWJNP-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.86
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407417) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407417
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO2S2/c1-16(2)8-10-12(11(18)9-16)15(20-3)21-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3
InChIKeyXMACMTBXXZWJNP-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,6-Dimethyl-1-(pyrrolidin-1-ylcarbonyl)-3-(2,2,2-trifluoroethylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 15407424
1-cyclopropyl-2-[3-[(3R)-3-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
CID 167575805
N,N,6,6-tetramethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
CID 15407418
N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
CID 15407419
6,6-Dimethyl-3-methanesulphonyl-1-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 15407420
6,6-Dimethyl-3-phenylthio-1-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 15407421
3-Ethylsulfanyl-6,6-dimethyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
CID 15407422
6,6-Dimethyl-3-propan-2-ylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
CID 15407425
6,6-Dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
CID 15407427
6,6-Dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 15407428
(2-Methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyrrolidin-1-ylmethanone
CID 21034513
1-(Azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 22120941

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407417) is 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C(=O)N2CCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is XMACMTBXXZWJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-16(2)8-10-12(11(18)9-16)15(20-3)21-13(10)14(19)17-6-4-5-7-17/h4-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 323.48 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-(pyrrolidine-1-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).