2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

C10H8N2O4S — CID 101372178

IUPAC2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)c2=O)sc2c1CCNC2
InChIInChI=1S/C10H8N2O4S/c13-7-8(14)12(7)9-6(10(15)16)4-1-2-11-3-5(4)17-9/h11H,1-3H2,(H,15,16)
InChIKeyKVXOLYPREAOTEI-UHFFFAOYSA-N
MW252.25 g/mol
LogP-0.52
Rot. Bonds2

About 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 101372178) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID101372178
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)c2=O)sc2c1CCNC2
InChIInChI=1S/C10H8N2O4S/c13-7-8(14)12(7)9-6(10(15)16)4-1-2-11-3-5(4)17-9/h11H,1-3H2,(H,15,16)
InChIKeyKVXOLYPREAOTEI-UHFFFAOYSA-N
XLogP-0.52
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (CID 101372178) is 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is O=C(O)c1c(-n2c(=O)c2=O)sc2c1CCNC2.
What is the InChIKey of 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is KVXOLYPREAOTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-7-8(14)12(7)9-6(10(15)16)4-1-2-11-3-5(4)17-9/h11H,1-3H2,(H,15,16).
What are the key properties of 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid?
2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxoaziridin-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 101372178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).