N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C33H42N6O6S — CID 129165581

About N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 129165581) has the molecular formula C33H42N6O6S and a molecular weight of 650.80 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• PubChem CID: 129165581
• Molecular Formula: C33H42N6O6S
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C33H42N6O6S/c1-21-27-28(40)38(33(2,3)31(41)36-22-10-6-5-7-11-22)32(42)37(30(27)46-29(21)39-34-16-17-35-39)20-26(45-23-14-18-44-19-15-23)24-12-8-9-13-25(24)43-4/h8-9,12-13,16-17,22-23,26H,5-7,10-11,14-15,18-20H2,1-4H3,(H,36,41)/t26-/m0/s1
• InChIKey: XCYQIZODOIVFCY-SANMLTNESA-N
• XLogP: 4.24
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The IUPAC name of N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 129165581) is N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The canonical SMILES for N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC2CCCCC2)c(=O)c2c(C)c(-n3nccn3)sc21)OC1CCOCC1.

What is the InChIKey of N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The InChIKey is XCYQIZODOIVFCY-SANMLTNESA-N. The full InChI is InChI=1S/C33H42N6O6S/c1-21-27-28(40)38(33(2,3)31(41)36-22-10-6-5-7-11-22)32(42)37(30(27)46-29(21)39-34-16-17-35-39)20-26(45-23-14-18-44-19-15-23)24-12-8-9-13-25(24)43-4/h8-9,12-13,16-17,22-23,26H,5-7,10-11,14-15,18-20H2,1-4H3,(H,36,41)/t26-/m0/s1.

What are the key properties of N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 650.80 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 129165581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).