S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate

C17H16N2O4S2 — CID 11660815

IUPACS-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccn1
InChIInChI=1S/C17H16N2O4S2/c1-12(20)24-11-16(21)14-5-6-15-13(10-14)7-9-19(15)25(22,23)17-4-2-3-8-18-17/h2-6,8,10H,7,9,11H2,1H3
InChIKeyFBLGAYMSDHFHFP-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.30
Rot. Bonds5

About S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate

S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate (PubChem CID 11660815) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
PubChem CID11660815
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC NameS-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccn1
InChIInChI=1S/C17H16N2O4S2/c1-12(20)24-11-16(21)14-5-6-15-13(10-14)7-9-19(15)25(22,23)17-4-2-3-8-18-17/h2-6,8,10H,7,9,11H2,1H3
InChIKeyFBLGAYMSDHFHFP-UHFFFAOYSA-N
XLogP2.30
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-oxo-2-(1-phenylsulfanyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate
CID 143156137
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7680365
2-(2-methylphenyl)sulfanyl-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 52728116
methyl 2-[(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-7-yl)methyl]prop-2-enoate
CID 139199911
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7681130
2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
CID 110737760
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate (CID 11660815) is S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccn1.
What is the InChIKey of S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
The InChIKey is FBLGAYMSDHFHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-12(20)24-11-16(21)14-5-6-15-13(10-14)7-9-19(15)25(22,23)17-4-2-3-8-18-17/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate?
S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate has a molecular weight of 376.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(1-pyridin-2-ylsulfonyl-2,3-dihydroindol-5-yl)ethyl] ethanethioate is sourced from PubChem (CID 11660815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).