1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C28H32N4O6S2 — CID 137451914

About 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137451914) has the molecular formula C28H32N4O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 137451914
• Molecular Formula: C28H32N4O6S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.18
• IUPAC Name: 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccccc1C(Cn1c(=O)n(C2CN(SC)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C28H32N4O6S2/c1-17-23-26(33)32(18-14-30(15-18)39-3)28(34)31(27(23)40-24(17)25-29-10-13-37-25)16-22(38-19-8-11-36-12-9-19)20-6-4-5-7-21(20)35-2/h4-7,10,13,18-19,22H,8-9,11-12,14-16H2,1-3H3
• InChIKey: KHPJHVMLNJYOEH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 100.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137451914) is 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccccc1C(Cn1c(=O)n(C2CN(SC)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

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

The InChIKey is KHPJHVMLNJYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S2/c1-17-23-26(33)32(18-14-30(15-18)39-3)28(34)31(27(23)40-24(17)25-29-10-13-37-25)16-22(38-19-8-11-36-12-9-19)20-6-4-5-7-21(20)35-2/h4-7,10,13,18-19,22H,8-9,11-12,14-16H2,1-3H3.

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

1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 584.72 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methylsulfanylazetidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137451914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).