ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate

C19H22N4O4S2 — CID 3241304

IUPACethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIInChI=1S/C19H22N4O4S2/c1-3-27-18(26)15-12(2)14-16(29-15)21-19(28-11-7-20)23(17(14)25)10-5-9-22-8-4-6-13(22)24/h3-6,8-11H2,1-2H3
InChIKeyWHUUYVYVWFMIER-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.57
Rot. Bonds8

About ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3241304) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3241304
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Nameethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIInChI=1S/C19H22N4O4S2/c1-3-27-18(26)15-12(2)14-16(29-15)21-19(28-11-7-20)23(17(14)25)10-5-9-22-8-4-6-13(22)24/h3-6,8-11H2,1-2H3
InChIKeyWHUUYVYVWFMIER-UHFFFAOYSA-N
XLogP2.57
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 3241304) is ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC#N)n(CCCN3CCCC3=O)c(=O)c2c1C.
What is the InChIKey of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WHUUYVYVWFMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-3-27-18(26)15-12(2)14-16(29-15)21-19(28-11-7-20)23(17(14)25)10-5-9-22-8-4-6-13(22)24/h3-6,8-11H2,1-2H3.
What are the key properties of ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(cyanomethylsulfanyl)-5-methyl-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 2.57, 8 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-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).