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

C17H14BrN3O4S — CID 2265381

IUPACethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12
InChIInChI=1S/C17H14BrN3O4S/c1-3-25-17(24)15-14-13(9(2)26-15)16(23)21(20-19-14)8-12(22)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyBRUHXNJUORQVFL-UHFFFAOYSA-N
MW436.29 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (PubChem CID 2265381) has the molecular formula C17H14BrN3O4S and a molecular weight of 436.29 g/mol. Its IUPAC name is ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
PubChem CID2265381
Molecular FormulaC17H14BrN3O4S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Nameethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12
InChIInChI=1S/C17H14BrN3O4S/c1-3-25-17(24)15-14-13(9(2)26-15)16(23)21(20-19-14)8-12(22)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3
InChIKeyBRUHXNJUORQVFL-UHFFFAOYSA-N
XLogP2.98
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate (CID 2265381) is ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)c3ccc(Br)cc3)nnc12.
What is the InChIKey of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
The InChIKey is BRUHXNJUORQVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4S/c1-3-25-17(24)15-14-13(9(2)26-15)16(23)21(20-19-14)8-12(22)10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate?
ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate has a molecular weight of 436.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 2265381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).