2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C11H13N3O3S — CID 90864782

IUPAC2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCCN1CC1)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C11H13N3O3S/c15-9-7-5-8(18-10(7)13-6-12-9)11(16)17-4-3-14-1-2-14/h5,13H,1-4,6H2,(H,12,15)
InChIKeyWVZOERARGWFZRV-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.33
Rot. Bonds4

About 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90864782) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90864782
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCCN1CC1)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C11H13N3O3S/c15-9-7-5-8(18-10(7)13-6-12-9)11(16)17-4-3-14-1-2-14/h5,13H,1-4,6H2,(H,12,15)
InChIKeyWVZOERARGWFZRV-UHFFFAOYSA-N
XLogP0.33
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 90864782) is 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is O=C(OCCN1CC1)c1cc2c(s1)NCNC2=O.
What is the InChIKey of 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WVZOERARGWFZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9-7-5-8(18-10(7)13-6-12-9)11(16)17-4-3-14-1-2-14/h5,13H,1-4,6H2,(H,12,15).
What are the key properties of 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)ethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90864782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).