2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H20N2O6S — CID 666747

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C21H20N2O6S/c1-27-15-5-2-13(3-6-15)22-19(24)12-30-18-11-20(25)23(21(18)26)14-4-7-16-17(10-14)29-9-8-28-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLIJNMPVHNROORX-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.47
Rot. Bonds6

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 666747) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID666747
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C21H20N2O6S/c1-27-15-5-2-13(3-6-15)22-19(24)12-30-18-11-20(25)23(21(18)26)14-4-7-16-17(10-14)29-9-8-28-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,24)
InChIKeyLIJNMPVHNROORX-UHFFFAOYSA-N
XLogP2.47
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 666747) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is LIJNMPVHNROORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-15-5-2-13(3-6-15)22-19(24)12-30-18-11-20(25)23(21(18)26)14-4-7-16-17(10-14)29-9-8-28-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,24).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 428.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 666747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).