ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate

C15H19N3O3S — CID 900120

IUPACethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)13-12-11(9(2)22-13)14(19)18(17-16-12)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyPNYWECOOWCXIFT-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate

ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (PubChem CID 900120) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
PubChem CID900120
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12
InChIInChI=1S/C15H19N3O3S/c1-3-21-15(20)13-12-11(9(2)22-13)14(19)18(17-16-12)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyPNYWECOOWCXIFT-UHFFFAOYSA-N
XLogP2.84
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 2-amino-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 759122
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 3-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 1392520
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 135420371
ethyl 5-methyl-4-oxo-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135452113
Ethyl 3-amino-5-methyl-4-{[(2-phenylethyl)amino]carbonyl}-2-thiophenecarboxylate
CID 755495

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (CID 900120) is ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12.
What is the InChIKey of ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The InChIKey is PNYWECOOWCXIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-21-15(20)13-12-11(9(2)22-13)14(19)18(17-16-12)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 900120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).