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

C28H33N7O5S — CID 129176687

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

(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 129176687) has the molecular formula C28H33N7O5S and a molecular weight of 579.68 g/mol. Its IUPAC name is (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129176687
• Molecular Formula: C28H33N7O5S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n([C@H](C)C(=O)N(C)C(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N
• InChI: InChI=1S/C28H33N7O5S/c1-17(2)32(5)24(36)19(4)34-25(37)23-18(3)26(35-30-13-14-31-35)41-27(23)33(28(34)38)16-22(40-15-9-12-29)20-10-7-8-11-21(20)39-6/h7-8,10-11,13-14,17,19,22H,9,15-16H2,1-6H3/t19-,22+/m1/s1
• InChIKey: JIURBRFKYPURPX-KNQAVFIVSA-N
• XLogP: 3.22
• TPSA: 137.27 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide (CID 129176687) is (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide.

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

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

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

The InChIKey is JIURBRFKYPURPX-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H33N7O5S/c1-17(2)32(5)24(36)19(4)34-25(37)23-18(3)26(35-30-13-14-31-35)41-27(23)33(28(34)38)16-22(40-15-9-12-29)20-10-7-8-11-21(20)39-6/h7-8,10-11,13-14,17,19,22H,9,15-16H2,1-6H3/t19-,22+/m1/s1.

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

(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide has a molecular weight of 579.68 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).