ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate

C15H20N2O3S — CID 659774

IUPACethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O
InChIInChI=1S/C15H20N2O3S/c1-3-20-14(19)12-11-10(9(2)21-12)13(18)17-15(16-11)7-5-4-6-8-15/h16H,3-8H2,1-2H3,(H,17,18)
InChIKeyPERIKTJXFIUHBJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.05
Rot. Bonds2

About ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate

ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate (PubChem CID 659774) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate
PubChem CID659774
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O
InChIInChI=1S/C15H20N2O3S/c1-3-20-14(19)12-11-10(9(2)21-12)13(18)17-15(16-11)7-5-4-6-8-15/h16H,3-8H2,1-2H3,(H,17,18)
InChIKeyPERIKTJXFIUHBJ-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate with MolForge

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Related Compounds

Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 2,5-dimethyl-4-oxo-2-(thiophen-2-yl)-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659784
Ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cycloheptane]-7-carboxylate
CID 939696
Ethyl 2,5-dimethyl-2-(naphthalen-1-yl)-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3641495
2-mercapto-7,7-dimethyl-6,7-dihydro-3H-pyrano[3',4':4,5]thieno[3,2-d]pyrimidin-4(9H)-one
CID 3338392
Ethyl 2-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659626
Ethyl 2,2-bis(2-ethoxy-2-oxoethyl)-5-methyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659937
Ethyl 3-amino-4-(cyclohexylcarbamoyl)-5-methylthiophene-2-carboxylate
CID 767205
Ethyl 2,5-dimethyl-4-oxo-2-phenyl-1,3-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 2915017
7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
CID 2979141
Ethyl 2-butyl-4-hydroxy-2,5-dimethyl-1,2-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3248765
Ethyl 2-(4-(dimethylamino)phenyl)-5-methyl-4-oxo-1,2,3,4-tetrahydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 3450605

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate (CID 659774) is ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate is CCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O.
What is the InChIKey of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate?
The InChIKey is PERIKTJXFIUHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-20-14(19)12-11-10(9(2)21-12)13(18)17-15(16-11)7-5-4-6-8-15/h16H,3-8H2,1-2H3,(H,17,18).
What are the key properties of ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate?
ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxospiro[1,3-dihydrothieno[3,4-d]pyrimidine-2,1'-cyclohexane]-7-carboxylate is sourced from PubChem (CID 659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).