methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate

C15H19N3O4S — CID 7424363

IUPACmethyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
SMILESCCc1cnc2c(c1S[C@@H](C)C(=O)OC)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H19N3O4S/c1-6-9-7-16-12-10(11(9)23-8(2)14(20)22-5)13(19)18(4)15(21)17(12)3/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyRKJXMBUEWJCVSZ-QMMMGPOBSA-N
MW337.40 g/mol
LogP0.85
Rot. Bonds4

About methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate

methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate (PubChem CID 7424363) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
PubChem CID7424363
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
SMILESCCc1cnc2c(c1S[C@@H](C)C(=O)OC)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H19N3O4S/c1-6-9-7-16-12-10(11(9)23-8(2)14(20)22-5)13(19)18(4)15(21)17(12)3/h7-8H,6H2,1-5H3/t8-/m0/s1
InChIKeyRKJXMBUEWJCVSZ-QMMMGPOBSA-N
XLogP0.85
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
CID 41411005
2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoic acid
CID 18585397
N-tert-butyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424373
methyl 2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetate
CID 26844340
6-ethyl-1,3-dimethyl-5-(3-methylbutylsulfanyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 7424316
6-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424369
N-(2,5-dimethoxyphenyl)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585347
5-(2,2-dimethoxyethylamino)-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845281
5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424377
2-[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 26844478
2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 41084970
N-(1,3-benzodioxol-5-yl)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827571

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate (CID 7424363) is methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate is CCc1cnc2c(c1S[C@@H](C)C(=O)OC)c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The InChIKey is RKJXMBUEWJCVSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-6-9-7-16-12-10(11(9)23-8(2)14(20)22-5)13(19)18(4)15(21)17(12)3/h7-8H,6H2,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate has a molecular weight of 337.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate is sourced from PubChem (CID 7424363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).