3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

C18H16N2O4S — CID 2731588

IUPAC3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESNc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H16N2O4S/c19-12-3-1-2-4-15(12)25-16-10-17(21)20(18(16)22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,16H,7-8,10,19H2
InChIKeyHYSYVOSMCOGGKQ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione

3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (PubChem CID 2731588) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
PubChem CID2731588
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
SMILESNc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C18H16N2O4S/c19-12-3-1-2-4-15(12)25-16-10-17(21)20(18(16)22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,16H,7-8,10,19H2
InChIKeyHYSYVOSMCOGGKQ-UHFFFAOYSA-N
XLogP2.46
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 304849
CID 304849
3-[(4-Chlorophenyl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 3774662
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 1264006
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 645878
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)sulfanyl]pyrrolidine-2,5-dione
CID 2950696
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 3236762
N-(3,4-diethoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4202214
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 9552023
N-(2,4-difluorophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427774

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione (CID 2731588) is 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is Nc1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
The InChIKey is HYSYVOSMCOGGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c19-12-3-1-2-4-15(12)25-16-10-17(21)20(18(16)22)11-5-6-13-14(9-11)24-8-7-23-13/h1-6,9,16H,7-8,10,19H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione?
3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione has a molecular weight of 356.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2731588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).