2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C27H33FN6O6S — CID 129176826

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

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129176826) has the molecular formula C27H33FN6O6S and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129176826
• Molecular Formula: C27H33FN6O6S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1[C@@](O)(CCO)Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C27H33FN6O6S/c1-15(2)31-24(37)26(4,5)33-21(36)20-16(3)22(34-29-10-11-30-34)41-23(20)32(25(33)38)14-27(39,9-12-35)18-13-17(28)7-8-19(18)40-6/h7-8,10-11,13,15,35,39H,9,12,14H2,1-6H3,(H,31,37)/t27-/m1/s1
• InChIKey: YAOFIAVLMUNYFT-HHHXNRCGSA-N
• XLogP: 1.79
• TPSA: 153.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129176826) is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1[C@@](O)(CCO)Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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 YAOFIAVLMUNYFT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33FN6O6S/c1-15(2)31-24(37)26(4,5)33-21(36)20-16(3)22(34-29-10-11-30-34)41-23(20)32(25(33)38)14-27(39,9-12-35)18-13-17(28)7-8-19(18)40-6/h7-8,10-11,13,15,35,39H,9,12,14H2,1-6H3,(H,31,37)/t27-/m1/s1.

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

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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 588.66 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2,4-dihydroxybutyl]-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 129176826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).