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

C14H17N3O4S — CID 41411005

IUPACmethyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H17N3O4S/c1-7-6-15-11-9(10(7)22-8(2)13(19)21-5)12(18)17(4)14(20)16(11)3/h6,8H,1-5H3/t8-/m0/s1
InChIKeySXFBYSPMUVSHRQ-QMMMGPOBSA-N
MW323.37 g/mol
LogP0.59
Rot. Bonds3

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

methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate (PubChem CID 41411005) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
PubChem CID41411005
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1c(C)cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H17N3O4S/c1-7-6-15-11-9(10(7)22-8(2)13(19)21-5)12(18)17(4)14(20)16(11)3/h6,8H,1-5H3/t8-/m0/s1
InChIKeySXFBYSPMUVSHRQ-QMMMGPOBSA-N
XLogP0.59
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate
CID 7424363
2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 41084970
methyl 2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetate
CID 26844340
2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoic acid
CID 18585397
4-[[2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzamide
CID 18585301
N-(4-fluorophenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424287
N-(5-chloro-2-methoxyphenyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585332
N-naphthalen-1-yl-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 18585279
1,3,6-trimethyl-5-(3-propan-2-yloxypropylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845089
2-ethyl-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)butanamide
CID 16840693
2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 26844305
N-[(2-chlorophenyl)methyl]-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424315

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate (CID 41411005) is methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate is COC(=O)[C@H](C)Sc1c(C)cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
The InChIKey is SXFBYSPMUVSHRQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-7-6-15-11-9(10(7)22-8(2)13(19)21-5)12(18)17(4)14(20)16(11)3/h6,8H,1-5H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate?
methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate has a molecular weight of 323.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylpropanoate is sourced from PubChem (CID 41411005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).