cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C12H14N2O3S — CID 90839167

IUPACcyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCC1CCC1)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C12H14N2O3S/c15-10-8-4-9(18-11(8)14-6-13-10)12(16)17-5-7-2-1-3-7/h4,7,14H,1-3,5-6H2,(H,13,15)
InChIKeySEJJTHZDQYVYRV-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.82
Rot. Bonds3

About cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate

cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90839167) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90839167
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namecyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCC1CCC1)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C12H14N2O3S/c15-10-8-4-9(18-11(8)14-6-13-10)12(16)17-5-7-2-1-3-7/h4,7,14H,1-3,5-6H2,(H,13,15)
InChIKeySEJJTHZDQYVYRV-UHFFFAOYSA-N
XLogP1.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 90839167) is cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is O=C(OCC1CCC1)c1cc2c(s1)NCNC2=O.
What is the InChIKey of cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SEJJTHZDQYVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-10-8-4-9(18-11(8)14-6-13-10)12(16)17-5-7-2-1-3-7/h4,7,14H,1-3,5-6H2,(H,13,15).
What are the key properties of cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90839167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).