1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C23H24N6O5S — CID 129080251

About 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080251) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080251
• Molecular Formula: C23H24N6O5S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1C(O)Cn1c(=O)n(C2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C23H24N6O5S/c1-13-18-20(32)28(15-8-11-26(2)19(15)31)23(33)27(22(18)35-21(13)29-24-9-10-25-29)12-16(30)14-6-4-5-7-17(14)34-3/h4-7,9-10,15-16,30H,8,11-12H2,1-3H3
• InChIKey: OYIONNYDZCYFLB-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 124.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080251) is 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(O)Cn1c(=O)n(C2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is OYIONNYDZCYFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c1-13-18-20(32)28(15-8-11-26(2)19(15)31)23(33)27(22(18)35-21(13)29-24-9-10-25-29)12-16(30)14-6-4-5-7-17(14)34-3/h4-7,9-10,15-16,30H,8,11-12H2,1-3H3.

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

1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 496.55 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).