2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide

C33H40N4O7S — CID 135259344

About 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide

2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide (PubChem CID 135259344) has the molecular formula C33H40N4O7S and a molecular weight of 636.77 g/mol. Its IUPAC name is 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide
• PubChem CID: 135259344
• Molecular Formula: C33H40N4O7S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide
• SMILES: CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-c3ncco3)sc2n(CC(OC2CC3CC(O)C[C@H]3C2)c2ccccc2OC)c1=O
• InChI: InChI=1S/C33H40N4O7S/c1-6-34-31(40)33(3,4)37-29(39)26-18(2)27(28-35-11-12-43-28)45-30(26)36(32(37)41)17-25(23-9-7-8-10-24(23)42-5)44-22-15-19-13-21(38)14-20(19)16-22/h7-12,19-22,25,38H,6,13-17H2,1-5H3,(H,34,40)/t19-,20?,21?,22?,25?/m0/s1
• InChIKey: HBWQNRUCGRFOJE-HMNVQUIHSA-N
• XLogP: 4.38
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide?

The IUPAC name of 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide (CID 135259344) is 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide.

What is the SMILES notation for 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide?

The canonical SMILES for 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide is CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-c3ncco3)sc2n(CC(OC2CC3CC(O)C[C@H]3C2)c2ccccc2OC)c1=O.

What is the InChIKey of 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide?

The InChIKey is HBWQNRUCGRFOJE-HMNVQUIHSA-N. The full InChI is InChI=1S/C33H40N4O7S/c1-6-34-31(40)33(3,4)37-29(39)26-18(2)27(28-35-11-12-43-28)45-30(26)36(32(37)41)17-25(23-9-7-8-10-24(23)42-5)44-22-15-19-13-21(38)14-20(19)16-22/h7-12,19-22,25,38H,6,13-17H2,1-5H3,(H,34,40)/t19-,20?,21?,22?,25?/m0/s1.

What are the key properties of 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide?

2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide has a molecular weight of 636.77 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[(3aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 135259344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).