(2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide

C24H28N6O5S — CID 129176563

About (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide

(2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide (PubChem CID 129176563) has the molecular formula C24H28N6O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide
• PubChem CID: 129176563
• Molecular Formula: C24H28N6O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide
• SMILES: COc1ccccc1[C@@H](O)Cn1c(=O)n([C@H](C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C24H28N6O5S/c1-13(2)27-20(32)15(4)29-21(33)19-14(3)22(30-25-10-11-26-30)36-23(19)28(24(29)34)12-17(31)16-8-6-7-9-18(16)35-5/h6-11,13,15,17,31H,12H2,1-5H3,(H,27,32)/t15-,17+/m1/s1
• InChIKey: KDXUVPPGSSMBQN-WBVHZDCISA-N
• XLogP: 1.94
• TPSA: 133.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide (CID 129176563) is (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide is COc1ccccc1[C@@H](O)Cn1c(=O)n([C@H](C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The InChIKey is KDXUVPPGSSMBQN-WBVHZDCISA-N. The full InChI is InChI=1S/C24H28N6O5S/c1-13(2)27-20(32)15(4)29-21(33)19-14(3)22(30-25-10-11-26-30)36-23(19)28(24(29)34)12-17(31)16-8-6-7-9-18(16)35-5/h6-11,13,15,17,31H,12H2,1-5H3,(H,27,32)/t15-,17+/m1/s1.

What are the key properties of (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

(2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide has a molecular weight of 512.59 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 129176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).