1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H34FN5O5S — CID 140790585

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 140790585) has the molecular formula C28H34FN5O5S and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 140790585
• Molecular Formula: C28H34FN5O5S
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.23
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C
• InChI: InChI=1S/C28H34FN5O5S/c1-15(2)12-21(35)18(6)33-25(36)24-17(5)26(34-30-10-11-31-34)40-27(24)32(28(33)37)14-23(39-16(3)4)20-13-19(29)8-9-22(20)38-7/h8-11,13,15-16,18,23H,12,14H2,1-7H3/t18-,23+/m1/s1
• InChIKey: VKIBBIZKMHFPCF-JPYJTQIMSA-N
• XLogP: 4.60
• TPSA: 110.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 140790585) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC(C)C.

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

The InChIKey is VKIBBIZKMHFPCF-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H34FN5O5S/c1-15(2)12-21(35)18(6)33-25(36)24-17(5)26(34-30-10-11-31-34)40-27(24)32(28(33)37)14-23(39-16(3)4)20-13-19(29)8-9-22(20)38-7/h8-11,13,15-16,18,23H,12,14H2,1-7H3/t18-,23+/m1/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 571.68 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-3-[(2R)-5-methyl-3-oxohexan-2-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 140790585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).