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

C28H35FN6O5S — CID 129204125

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

2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129204125) has the molecular formula C28H35FN6O5S and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129204125
• Molecular Formula: C28H35FN6O5S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: CCc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
• InChI: InChI=1S/C28H35FN6O5S/c1-7-18-8-9-19(29)14-20(18)21(40-13-12-36)15-33-25-22(17(4)24(41-25)35-30-10-11-31-35)23(37)34(27(33)39)28(5,6)26(38)32-16(2)3/h8-11,14,16,21,36H,7,12-13,15H2,1-6H3,(H,32,38)
• InChIKey: GYQPNAXZKBSEPX-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 133.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129204125) is 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is CCc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.

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

The InChIKey is GYQPNAXZKBSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O5S/c1-7-18-8-9-19(29)14-20(18)21(40-13-12-36)15-33-25-22(17(4)24(41-25)35-30-10-11-31-35)23(37)34(27(33)39)28(5,6)26(38)32-16(2)3/h8-11,14,16,21,36H,7,12-13,15H2,1-6H3,(H,32,38).

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

2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 586.69 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-ethyl-5-fluorophenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129204125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).