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

C11H14N2O3S — CID 90939078

IUPACbutyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C11H14N2O3S/c1-2-3-4-16-11(15)8-5-7-9(14)12-6-13-10(7)17-8/h5,13H,2-4,6H2,1H3,(H,12,14)
InChIKeyNRXISJOSNQGPTE-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.82
Rot. Bonds4

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

butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90939078) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90939078
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namebutyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOC(=O)c1cc2c(s1)NCNC2=O
InChIInChI=1S/C11H14N2O3S/c1-2-3-4-16-11(15)8-5-7-9(14)12-6-13-10(7)17-8/h5,13H,2-4,6H2,1H3,(H,12,14)
InChIKeyNRXISJOSNQGPTE-UHFFFAOYSA-N
XLogP1.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 90939078) is butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCCOC(=O)c1cc2c(s1)NCNC2=O.
What is the InChIKey of butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NRXISJOSNQGPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-3-4-16-11(15)8-5-7-9(14)12-6-13-10(7)17-8/h5,13H,2-4,6H2,1H3,(H,12,14).
What are the key properties of butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 254.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90939078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).