3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C32H41N5O6S — CID 158027803

About 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 158027803) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158027803
• Molecular Formula: C32H41N5O6S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.28
• IUPAC Name: 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CCC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C32H41N5O6S/c1-20(2)11-12-26(38)32(4,5)36-28(39)27-21(3)29(37-33-15-16-34-37)44-30(27)35(31(36)40)19-25(43-22-13-17-42-18-14-22)23-9-7-8-10-24(23)41-6/h7-10,15-16,20,22,25H,11-14,17-19H2,1-6H3/t25-/m0/s1
• InChIKey: XNYSTEHCYVBRQO-VWLOTQADSA-N
• XLogP: 4.80
• TPSA: 119.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 158027803) is 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CCC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.

What is the InChIKey of 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is XNYSTEHCYVBRQO-VWLOTQADSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-20(2)11-12-26(38)32(4,5)36-28(39)27-21(3)29(37-33-15-16-34-37)44-30(27)35(31(36)40)19-25(43-22-13-17-42-18-14-22)23-9-7-8-10-24(23)41-6/h7-10,15-16,20,22,25H,11-14,17-19H2,1-6H3/t25-/m0/s1.

What are the key properties of 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 623.78 g/mol, XLogP of 4.80, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethyl-3-oxoheptan-2-yl)-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158027803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).