ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate

C20H23N3O4S — CID 7748721

IUPACethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C20H23N3O4S/c1-2-27-19(26)16-12-21-20(28-14-15-8-4-3-5-9-15)23(18(16)25)13-17(24)22-10-6-7-11-22/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
InChIKeyFXUODTOYKOPAHH-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate

ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate (PubChem CID 7748721) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
PubChem CID7748721
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C20H23N3O4S/c1-2-27-19(26)16-12-21-20(28-14-15-8-4-3-5-9-15)23(18(16)25)13-17(24)22-10-6-7-11-22/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
InChIKeyFXUODTOYKOPAHH-UHFFFAOYSA-N
XLogP2.33
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
CID 7748722
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 9145896
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 1-(2-methylphenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 139230217
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
2-benzylsulfanyl-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 7748620
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
ethyl 2,4-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)-5-phenylpyrrole-3-carboxylate
CID 20878983
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate (CID 7748721) is ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccccc2)n(CC(=O)N2CCCC2)c1=O.
What is the InChIKey of ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate?
The InChIKey is FXUODTOYKOPAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-27-19(26)16-12-21-20(28-14-15-8-4-3-5-9-15)23(18(16)25)13-17(24)22-10-6-7-11-22/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3.
What are the key properties of ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate?
ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 7748721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).