2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

C10H7NO5S — CID 101372177

IUPAC2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)c2=O)sc2c1CCOC2
InChIInChI=1S/C10H7NO5S/c12-7-8(13)11(7)9-6(10(14)15)4-1-2-16-3-5(4)17-9/h1-3H2,(H,14,15)
InChIKeyGUHPDBCMHVIKGG-UHFFFAOYSA-N
MW253.23 g/mol
LogP-0.09
Rot. Bonds2

About 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 101372177) has the molecular formula C10H7NO5S and a molecular weight of 253.23 g/mol. Its IUPAC name is 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
PubChem CID101372177
Molecular FormulaC10H7NO5S
Molecular Weight253.23 g/mol
Exact Mass253.00
IUPAC Name2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)c2=O)sc2c1CCOC2
InChIInChI=1S/C10H7NO5S/c12-7-8(13)11(7)9-6(10(14)15)4-1-2-16-3-5(4)17-9/h1-3H2,(H,14,15)
InChIKeyGUHPDBCMHVIKGG-UHFFFAOYSA-N
XLogP-0.09
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (CID 101372177) is 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is O=C(O)c1c(-n2c(=O)c2=O)sc2c1CCOC2.
What is the InChIKey of 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is GUHPDBCMHVIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5S/c12-7-8(13)11(7)9-6(10(14)15)4-1-2-16-3-5(4)17-9/h1-3H2,(H,14,15).
What are the key properties of 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 101372177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).