[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

C14H13N3O5S — CID 2100885

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O5S/c1-23-10-5-3-2-4-9(10)16-11(18)7-22-13(20)8-6-15-14(21)17-12(8)19/h2-6H,7H2,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyMGIUXMNQMOGJQW-UHFFFAOYSA-N
MW335.34 g/mol
LogP0.58
Rot. Bonds5

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100885) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100885
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O5S/c1-23-10-5-3-2-4-9(10)16-11(18)7-22-13(20)8-6-15-14(21)17-12(8)19/h2-6H,7H2,1H3,(H,16,18)(H2,15,17,19,21)
InChIKeyMGIUXMNQMOGJQW-UHFFFAOYSA-N
XLogP0.58
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100676
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 4836476
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100890
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4879959
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23797549
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23989275
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23994238
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 24051665
[2-(2,4-difluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 24105976
[2-(4-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 24154348

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100885) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is CSc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is MGIUXMNQMOGJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-23-10-5-3-2-4-9(10)16-11(18)7-22-13(20)8-6-15-14(21)17-12(8)19/h2-6H,7H2,1H3,(H,16,18)(H2,15,17,19,21).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 335.34 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).