1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

C26H28N4O7S — CID 129080272

About 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080272) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080272
• Molecular Formula: C26H28N4O7S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
• InChI: InChI=1S/C26H28N4O7S/c1-15-20-24(33)30(17-7-5-9-27-22(17)32)26(34)29(25(20)38-21(15)23-28-10-12-37-23)14-19(36-13-11-31)16-6-3-4-8-18(16)35-2/h3-4,6,8,10,12,17,19,31H,5,7,9,11,13-14H2,1-2H3,(H,27,32)
• InChIKey: BLPQGNAJEYQCIT-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080272) is 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO.

What is the InChIKey of 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BLPQGNAJEYQCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-15-20-24(33)30(17-7-5-9-27-22(17)32)26(34)29(25(20)38-21(15)23-28-10-12-37-23)14-19(36-13-11-31)16-6-3-4-8-18(16)35-2/h3-4,6,8,10,12,17,19,31H,5,7,9,11,13-14H2,1-2H3,(H,27,32).

What are the key properties of 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 540.60 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-hydroxyethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).