2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide

C22H20N4O4S — CID 16841950

IUPAC2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H20N4O4S/c1-2-30-16-9-7-15(8-10-16)24-19(27)14-25-18-6-3-11-23-20(18)21(28)26(22(25)29)13-17-5-4-12-31-17/h3-12H,2,13-14H2,1H3,(H,24,27)
InChIKeyBAWUOSMLHTYPBJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.71
Rot. Bonds7

About 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 16841950) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID16841950
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C22H20N4O4S/c1-2-30-16-9-7-15(8-10-16)24-19(27)14-25-18-6-3-11-23-20(18)21(28)26(22(25)29)13-17-5-4-12-31-17/h3-12H,2,13-14H2,1H3,(H,24,27)
InChIKeyBAWUOSMLHTYPBJ-UHFFFAOYSA-N
XLogP2.71
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 16841950) is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is BAWUOSMLHTYPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-2-30-16-9-7-15(8-10-16)24-19(27)14-25-18-6-3-11-23-20(18)21(28)26(22(25)29)13-17-5-4-12-31-17/h3-12H,2,13-14H2,1H3,(H,24,27).
What are the key properties of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 16841950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).