(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate

C20H13NO8S — CID 88872215

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3cccs3)cc2cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H13NO8S/c1-10(22)27-15-9-14-11(8-13(19(25)28-14)16-3-2-6-30-16)7-12(15)20(26)29-21-17(23)4-5-18(21)24/h2-3,6-9H,4-5H2,1H3
InChIKeyXCRDDWNFORNLBD-UHFFFAOYSA-N
MW427.39 g/mol
LogP2.67
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate

(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate (PubChem CID 88872215) has the molecular formula C20H13NO8S and a molecular weight of 427.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
PubChem CID88872215
Molecular FormulaC20H13NO8S
Molecular Weight427.39 g/mol
Exact Mass427.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
SMILESCC(=O)Oc1cc2oc(=O)c(-c3cccs3)cc2cc1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C20H13NO8S/c1-10(22)27-15-9-14-11(8-13(19(25)28-14)16-3-2-6-30-16)7-12(15)20(26)29-21-17(23)4-5-18(21)24/h2-3,6-9H,4-5H2,1H3
InChIKeyXCRDDWNFORNLBD-UHFFFAOYSA-N
XLogP2.67
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate (CID 88872215) is (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate is CC(=O)Oc1cc2oc(=O)c(-c3cccs3)cc2cc1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate?
The InChIKey is XCRDDWNFORNLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO8S/c1-10(22)27-15-9-14-11(8-13(19(25)28-14)16-3-2-6-30-16)7-12(15)20(26)29-21-17(23)4-5-18(21)24/h2-3,6-9H,4-5H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate has a molecular weight of 427.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate is sourced from PubChem (CID 88872215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).