ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C17H19N3O4S2 — CID 3236910

IUPACethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C17H19N3O4S2/c1-3-23-16(22)13-10(2)12-14(26-13)19-17(25-8-6-18)20(15(12)21)9-11-5-4-7-24-11/h11H,3-5,7-9H2,1-2H3
InChIKeyAROQMQUSAJPVDY-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3236910) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3236910
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Nameethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C
InChIInChI=1S/C17H19N3O4S2/c1-3-23-16(22)13-10(2)12-14(26-13)19-17(25-8-6-18)20(15(12)21)9-11-5-4-7-24-11/h11H,3-5,7-9H2,1-2H3
InChIKeyAROQMQUSAJPVDY-UHFFFAOYSA-N
XLogP2.74
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 3236910) is ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC#N)n(CC3CCCO3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AROQMQUSAJPVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-23-16(22)13-10(2)12-14(26-13)19-17(25-8-6-18)20(15(12)21)9-11-5-4-7-24-11/h11H,3-5,7-9H2,1-2H3.
What are the key properties of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3236910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).