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

C25H29FN6O5S — CID 129176788

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

(2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 129176788) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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: (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129176788
• Molecular Formula: C25H29FN6O5S
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.19
• IUPAC Name: (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1[C@@H](O)Cn1c(=O)n([C@@H](C)C(=O)N(C)C(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C25H29FN6O5S/c1-13(2)29(5)21(34)15(4)31-22(35)20-14(3)23(32-27-9-10-28-32)38-24(20)30(25(31)36)12-18(33)17-11-16(26)7-8-19(17)37-6/h7-11,13,15,18,33H,12H2,1-6H3/t15-,18-/m0/s1
• InChIKey: JSUUSVJFBRBDTR-YJBOKZPZSA-N
• XLogP: 2.42
• TPSA: 124.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide (CID 129176788) is (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1[C@@H](O)Cn1c(=O)n([C@@H](C)C(=O)N(C)C(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 JSUUSVJFBRBDTR-YJBOKZPZSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-13(2)29(5)21(34)15(4)31-22(35)20-14(3)23(32-27-9-10-28-32)38-24(20)30(25(31)36)12-18(33)17-11-16(26)7-8-19(17)37-6/h7-11,13,15,18,33H,12H2,1-6H3/t15-,18-/m0/s1.

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

(2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 544.61 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-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 129176788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).