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

C21H17N3O4S — CID 16841992

IUPACbenzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)OCc1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-18(28-14-15-6-2-1-3-7-15)13-23-17-9-4-10-22-19(17)20(26)24(21(23)27)12-16-8-5-11-29-16/h1-11H,12-14H2
InChIKeyIKHNKWZEQWXETA-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.41
Rot. Bonds6

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

benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate (PubChem CID 16841992) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate
PubChem CID16841992
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namebenzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)OCc1ccccc1
InChIInChI=1S/C21H17N3O4S/c25-18(28-14-15-6-2-1-3-7-15)13-23-17-9-4-10-22-19(17)20(26)24(21(23)27)12-16-8-5-11-29-16/h1-11H,12-14H2
InChIKeyIKHNKWZEQWXETA-UHFFFAOYSA-N
XLogP2.41
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate?
The IUPAC name of benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate (CID 16841992) is benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate is O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate?
The InChIKey is IKHNKWZEQWXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-18(28-14-15-6-2-1-3-7-15)13-23-17-9-4-10-22-19(17)20(26)24(21(23)27)12-16-8-5-11-29-16/h1-11H,12-14H2.
What are the key properties of benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate?
benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate has a molecular weight of 407.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 16841992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).