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

C16H15N3O3S — CID 900117

IUPACethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)nnc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)14-13-12(10(2)23-14)15(20)19(18-17-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyXXEHLVPLUFVHJT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.39
Rot. Bonds4

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

ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (PubChem CID 900117) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
PubChem CID900117
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)nnc12
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)14-13-12(10(2)23-14)15(20)19(18-17-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyXXEHLVPLUFVHJT-UHFFFAOYSA-N
XLogP2.39
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-ethyl-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 660050
3-Benzyl-6,6-dimethyl-3,5,6,8-tetrahydro-7-oxa-9-thia-1,2,3-triaza-fluoren-4-one
CID 2026019
Ethyl 3-amino-4-(cyclohexylcarbamoyl)-5-methylthiophene-2-carboxylate
CID 767205
Ethyl 3-(4-chlorobenzyl)-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 1965285
Ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 2265381
Ethyl 5-methyl-4-oxo-3-(2-phenylethyl)-3,4-dihydrothieno[3,4-d][1,2,3]triazine-7-carboxylate
CID 878358
ethyl 2-amino-4-methyl-5-[N-benzylcarbamoyl]thiophene-3-carboxylate
CID 629152
Ethyl 3-benzyl-2,5-dimethyl-4-oxo-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 741169
Ethyl 5-methyl-4-oxo-2-phenyl-3,4-dihydrothieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
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 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
CID 9464680
Ethyl 5-methyl-4-oxo-3-benzyl-3-hydrothiopheno[2,3-d]pyrimidine-6-carboxylate
CID 731478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (CID 900117) is ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)nnc12.
What is the InChIKey of ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The InChIKey is XXEHLVPLUFVHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-16(21)14-13-12(10(2)23-14)15(20)19(18-17-13)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 900117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).