ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate

C16H24N4O3S — CID 1392520

IUPACethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(C)(C)CN(C)C)nnc12
InChIInChI=1S/C16H24N4O3S/c1-7-23-15(22)13-12-11(10(2)24-13)14(21)20(18-17-12)9-16(3,4)8-19(5)6/h7-9H2,1-6H3
InChIKeyJLKMITJFPQSQTA-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.93
Rot. Bonds6

About ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate

ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (PubChem CID 1392520) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
PubChem CID1392520
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Nameethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(C)(C)CN(C)C)nnc12
InChIInChI=1S/C16H24N4O3S/c1-7-23-15(22)13-12-11(10(2)24-13)14(21)20(18-17-12)9-16(3,4)8-19(5)6/h7-9H2,1-6H3
InChIKeyJLKMITJFPQSQTA-UHFFFAOYSA-N
XLogP1.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate with MolForge

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Related Compounds

3-Amino-5-methyl-4-[[3-(4-morpholinyl)propylamino]-oxomethyl]-2-thiophenecarboxylic acid ethyl ester
CID 658837
Ethyl 3-(2-ethoxy-2-oxoethyl)-2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 878399
Ethyl 3-amino-4-((3-(dimethylamino)-2,2-dimethylpropyl)carbamoyl)-5-methylthiophene-2-carboxylate
CID 1911604
Ethyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 660050
Ethyl 3-amino-4-(cyclohexylcarbamoyl)-5-methylthiophene-2-carboxylate
CID 767205
Ethyl 5-methyl-3-[3-(morpholin-4-yl)propyl]-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 659841
Ethyl 5-methyl-4-oxo-3-(2-phenylethyl)-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 878358
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 135420371
Ethyl 3-amino-5-methyl-4-(2-phenylethylcarbamoyl)thiophene-2-carboxylate
CID 755495
Ethyl 3-benzyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 900117
Ethyl 3-cyclohexyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 900120
Ethyl 3-cyclohexyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 914339

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (CID 1392520) is ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(CC(C)(C)CN(C)C)nnc12.
What is the InChIKey of ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The InChIKey is JLKMITJFPQSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-7-23-15(22)13-12-11(10(2)24-13)14(21)20(18-17-12)9-16(3,4)8-19(5)6/h7-9H2,1-6H3.
What are the key properties of ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 1392520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).