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

C23H24N6O4S — CID 145304176

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

1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 145304176) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 145304176
• Molecular Formula: C23H24N6O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.16
• IUPAC Name: 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1CCn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C23H24N6O4S/c1-14-18-20(31)28(16-9-12-26(2)19(16)30)23(32)27(13-8-15-6-4-5-7-17(15)33-3)22(18)34-21(14)29-24-10-11-25-29/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m0/s1
• InChIKey: ZTXULZGOWAHNMI-INIZCTEOSA-N
• XLogP: 1.77
• TPSA: 104.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 145304176) is 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-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-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1CCn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21.

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

The InChIKey is ZTXULZGOWAHNMI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-14-18-20(31)28(16-9-12-26(2)19(16)30)23(32)27(13-8-15-6-4-5-7-17(15)33-3)22(18)34-21(14)29-24-10-11-25-29/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m0/s1.

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

1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 480.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 145304176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).