1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

C21H15N3O5S — CID 16842022

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O5S/c25-16(13-5-6-17-18(9-13)29-12-28-17)11-23-15-4-1-7-22-19(15)20(26)24(21(23)27)10-14-3-2-8-30-14/h1-9H,10-12H2
InChIKeyRPOQCGIGBRFPOU-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione

1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (PubChem CID 16842022) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
PubChem CID16842022
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O5S/c25-16(13-5-6-17-18(9-13)29-12-28-17)11-23-15-4-1-7-22-19(15)20(26)24(21(23)27)10-14-3-2-8-30-14/h1-9H,10-12H2
InChIKeyRPOQCGIGBRFPOU-UHFFFAOYSA-N
XLogP2.28
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione (CID 16842022) is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RPOQCGIGBRFPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-16(13-5-6-17-18(9-13)29-12-28-17)11-23-15-4-1-7-22-19(15)20(26)24(21(23)27)10-14-3-2-8-30-14/h1-9H,10-12H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione?
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione has a molecular weight of 421.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16842022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).