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

C26H28FN7O5S — CID 129176143

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

(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide (PubChem CID 129176143) has the molecular formula C26H28FN7O5S and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide
• PubChem CID: 129176143
• Molecular Formula: C26H28FN7O5S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.19
• IUPAC Name: (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide
• SMILES: CCNC(=O)[C@H](C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C26H28FN7O5S/c1-5-29-22(35)16(3)33-23(36)21-15(2)24(34-30-10-11-31-34)40-25(21)32(26(33)37)14-20(39-12-6-9-28)18-13-17(27)7-8-19(18)38-4/h7-8,10-11,13,16,20H,5-6,12,14H2,1-4H3,(H,29,35)/t16-,20-/m0/s1
• InChIKey: UDYUHGXEXVXJSN-JXFKEZNVSA-N
• XLogP: 2.63
• TPSA: 146.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
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 (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide?

The IUPAC name of (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide (CID 129176143) is (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide.

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

The canonical SMILES for (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide is CCNC(=O)[C@H](C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O.

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

The InChIKey is UDYUHGXEXVXJSN-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H28FN7O5S/c1-5-29-22(35)16(3)33-23(36)21-15(2)24(34-30-10-11-31-34)40-25(21)32(26(33)37)14-20(39-12-6-9-28)18-13-17(27)7-8-19(18)38-4/h7-8,10-11,13,16,20H,5-6,12,14H2,1-4H3,(H,29,35)/t16-,20-/m0/s1.

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

(2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide has a molecular weight of 569.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 129176143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).