ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C19H21N3O6S — CID 7748491

IUPACethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(SC)ncc(C(=O)OCC)c1=O
InChIInChI=1S/C19H21N3O6S/c1-4-27-17(25)12-8-6-7-9-14(12)21-15(23)11-22-16(24)13(18(26)28-5-2)10-20-19(22)29-3/h6-10H,4-5,11H2,1-3H3,(H,21,23)
InChIKeyZTRCDTAZTZRPSN-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.96
Rot. Bonds8

About ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748491) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748491
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Nameethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1c(SC)ncc(C(=O)OCC)c1=O
InChIInChI=1S/C19H21N3O6S/c1-4-27-17(25)12-8-6-7-9-14(12)21-15(23)11-22-16(24)13(18(26)28-5-2)10-20-19(22)29-3/h6-10H,4-5,11H2,1-3H3,(H,21,23)
InChIKeyZTRCDTAZTZRPSN-UHFFFAOYSA-N
XLogP1.96
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748548
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
ethyl 1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748485
ethyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzoate
CID 4055331
ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748486
ethyl 2-(propanoylamino)benzoate
CID 4190428
methyl 2-[[2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 7748375
ethyl 2-[[2-(6-ethyl-5-methoxy-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 41157839
ethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopteridin-1-yl]acetyl]amino]benzoate
CID 27371875
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748491) is ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1ccccc1NC(=O)Cn1c(SC)ncc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is ZTRCDTAZTZRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-4-27-17(25)12-8-6-7-9-14(12)21-15(23)11-22-16(24)13(18(26)28-5-2)10-20-19(22)29-3/h6-10H,4-5,11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).