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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Related Compounds

Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Ethyl 3-ethyl-2-[2-[2-(ethylcarbamothioyl)hydrazinyl]-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 134155952
3-ethyl-6,6-dimethyl-2-(propylthio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 5210678
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Methyl 3-amino-2-{[1-(butylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4420121
Ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 5226176
methyl {[6,6-dimethyl-3-(2-methyl-2-propenyl)-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 1130139
Isopropyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178160
Ethyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689084
Ethyl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689085
methyl 2-({[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 3236187
Ethyl 2-[(cyanomethyl)thio]-5-methyl-4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 3236910

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).