3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione

C32H39N5O8S — CID 163199958

About 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione

3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 163199958) has the molecular formula C32H39N5O8S and a molecular weight of 653.76 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 163199958
• Molecular Formula: C32H39N5O8S
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.25
• IUPAC Name: 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1C(CN1C(=O)N(C2CN(C(=O)N3CC(C)(O)C3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1
• InChI: InChI=1S/C32H39N5O8S/c1-19-25-28(38)37(20-14-34(15-20)30(39)35-17-32(2,41)18-35)31(40)36(29(25)46-26(19)27-33-10-13-44-27)16-24(45-21-8-11-43-12-9-21)22-6-4-5-7-23(22)42-3/h4-7,10,13,20-21,24-25,29,41H,8-9,11-12,14-18H2,1-3H3
• InChIKey: FJHZXYWNCPQTJS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 138.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione (CID 163199958) is 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(CN1C(=O)N(C2CN(C(=O)N3CC(C)(O)C3)C2)C(=O)C2C(C)=C(c3ncco3)SC21)OC1CCOCC1.

What is the InChIKey of 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is FJHZXYWNCPQTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8S/c1-19-25-28(38)37(20-14-34(15-20)30(39)35-17-32(2,41)18-35)31(40)36(29(25)46-26(19)27-33-10-13-44-27)16-24(45-21-8-11-43-12-9-21)22-6-4-5-7-23(22)42-3/h4-7,10,13,20-21,24-25,29,41H,8-9,11-12,14-18H2,1-3H3.

What are the key properties of 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione?

3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 653.76 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-hydroxy-3-methylazetidine-1-carbonyl)azetidin-3-yl]-1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4a,7a-dihydrothieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163199958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).