ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

C13H13N3O3S — CID 2881839

IUPACethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC#N)c(C)nc12
InChIInChI=1S/C13H13N3O3S/c1-4-19-13(18)11-10-9(7(2)20-11)12(17)16(6-5-14)8(3)15-10/h4,6H2,1-3H3
InChIKeyUWZMTIGMMMRPIV-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.78
Rot. Bonds3

About ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate

ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (PubChem CID 2881839) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
PubChem CID2881839
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Nameethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CC#N)c(C)nc12
InChIInChI=1S/C13H13N3O3S/c1-4-19-13(18)11-10-9(7(2)20-11)12(17)16(6-5-14)8(3)15-10/h4,6H2,1-3H3
InChIKeyUWZMTIGMMMRPIV-UHFFFAOYSA-N
XLogP1.78
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate (CID 2881839) is ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(CC#N)c(C)nc12.
What is the InChIKey of ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is UWZMTIGMMMRPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-4-19-13(18)11-10-9(7(2)20-11)12(17)16(6-5-14)8(3)15-10/h4,6H2,1-3H3.
What are the key properties of ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethyl)-2,5-dimethyl-4-oxothieno[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 2881839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).