2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile

C32H36N4O5S — CID 170141155

About 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile

2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile (PubChem CID 170141155) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile
• PubChem CID: 170141155
• Molecular Formula: C32H36N4O5S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C)c(=O)n2CC(OC1CC2CC(O)CC2C1)c1ccccc1CC#N
• InChI: InChI=1S/C32H36N4O5S/c1-18-26-29(38)36(32(2,3)4)31(39)35(30(26)42-27(18)28-34-11-12-40-28)17-25(24-8-6-5-7-19(24)9-10-33)41-23-15-20-13-22(37)14-21(20)16-23/h5-8,11-12,20-23,25,37H,9,13-17H2,1-4H3
• InChIKey: GGQCWIUSASKIAO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 123.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile?

The IUPAC name of 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile (CID 170141155) is 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile.

What is the SMILES notation for 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile?

The canonical SMILES for 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C)c(=O)n2CC(OC1CC2CC(O)CC2C1)c1ccccc1CC#N.

What is the InChIKey of 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile?

The InChIKey is GGQCWIUSASKIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-18-26-29(38)36(32(2,3)4)31(39)35(30(26)42-27(18)28-34-11-12-40-28)17-25(24-8-6-5-7-19(24)9-10-33)41-23-15-20-13-22(37)14-21(20)16-23/h5-8,11-12,20-23,25,37H,9,13-17H2,1-4H3.

What are the key properties of 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile?

2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile has a molecular weight of 588.73 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-tert-butyl-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-[(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)oxy]ethyl]phenyl]acetonitrile is sourced from PubChem (CID 170141155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).