ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

C15H22N2O3S — CID 3248765

IUPACethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C15H22N2O3S/c1-5-7-8-15(4)16-11-10(13(18)17-15)9(3)21-12(11)14(19)20-6-2/h16H,5-8H2,1-4H3,(H,17,18)
InChIKeyZWQSKLZHURAMLP-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.29
Rot. Bonds5

About ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 3248765) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID3248765
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1
InChIInChI=1S/C15H22N2O3S/c1-5-7-8-15(4)16-11-10(13(18)17-15)9(3)21-12(11)14(19)20-6-2/h16H,5-8H2,1-4H3,(H,17,18)
InChIKeyZWQSKLZHURAMLP-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate (CID 3248765) is ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is CCCCC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1.
What is the InChIKey of ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZWQSKLZHURAMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-7-8-15(4)16-11-10(13(18)17-15)9(3)21-12(11)14(19)20-6-2/h16H,5-8H2,1-4H3,(H,17,18).
What are the key properties of ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-2,5-dimethyl-4-oxo-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 3248765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).