methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

C21H17N3O4S — CID 16842009

IUPACmethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h2-11H,12-13H2,1H3
InChIKeyQRONJLLGSNITAS-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (PubChem CID 16842009) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
PubChem CID16842009
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namemethyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h2-11H,12-13H2,1H3
InChIKeyQRONJLLGSNITAS-UHFFFAOYSA-N
XLogP2.50
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (CID 16842009) is methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1.
What is the InChIKey of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The InChIKey is QRONJLLGSNITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-28-20(26)15-8-6-14(7-9-15)12-23-17-5-2-10-22-18(17)19(25)24(21(23)27)13-16-4-3-11-29-16/h2-11H,12-13H2,1H3.
What are the key properties of methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate has a molecular weight of 407.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 16842009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).