3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C27H32FN5O6S — CID 157312976

About 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 157312976) has the molecular formula C27H32FN5O6S and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 157312976
• Molecular Formula: C27H32FN5O6S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.21
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OCCO)c1cc(F)ccc1O
• InChI: InChI=1S/C27H32FN5O6S/c1-15(2)12-21(36)27(4,5)32-23(37)22-16(3)24(33-29-8-9-30-33)40-25(22)31(26(32)38)14-20(39-11-10-34)18-13-17(28)6-7-19(18)35/h6-9,13,15,20,34-35H,10-12,14H2,1-5H3/t20-/m0/s1
• InChIKey: MRTYEJRFCLYBEY-FQEVSTJZSA-N
• XLogP: 3.06
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 157312976) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OCCO)c1cc(F)ccc1O.

What is the InChIKey of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MRTYEJRFCLYBEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32FN5O6S/c1-15(2)12-21(36)27(4,5)32-23(37)22-16(3)24(33-29-8-9-30-33)40-25(22)31(26(32)38)14-20(39-11-10-34)18-13-17(28)6-7-19(18)35/h6-9,13,15,20,34-35H,10-12,14H2,1-5H3/t20-/m0/s1.

What are the key properties of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 573.65 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157312976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).