2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C16H21NO3S2 — CID 119036009

IUPAC2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CSc3ccccc32)CCS1(=O)=O
InChIInChI=1S/C16H21NO3S2/c1-16(2)7-8-17(9-10-22(16,19)20)15(18)13-11-21-14-6-4-3-5-12(13)14/h3-6,13H,7-11H2,1-2H3
InChIKeyUYBCLALZAURHMY-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.30
Rot. Bonds1

About 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 119036009) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID119036009
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)C2CSc3ccccc32)CCS1(=O)=O
InChIInChI=1S/C16H21NO3S2/c1-16(2)7-8-17(9-10-22(16,19)20)15(18)13-11-21-14-6-4-3-5-12(13)14/h3-6,13H,7-11H2,1-2H3
InChIKeyUYBCLALZAURHMY-UHFFFAOYSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 120815594
3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323369
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
CID 78993619

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 119036009) is 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)C2CSc3ccccc32)CCS1(=O)=O.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is UYBCLALZAURHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-16(2)7-8-17(9-10-22(16,19)20)15(18)13-11-21-14-6-4-3-5-12(13)14/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 339.48 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-3-yl-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 119036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).