prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C25H29N3O5S — CID 42839773

About prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839773) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 42839773
• Molecular Formula: C25H29N3O5S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.18
• IUPAC Name: prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)c1sc2nc(CN(CC(O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C25H29N3O5S/c1-3-11-33-25(31)22-16(2)21-23(30)26-20(27-24(21)34-22)13-28(18-9-10-18)12-19(29)15-32-14-17-7-5-4-6-8-17/h3-8,18-19,29H,1,9-15H2,2H3,(H,26,27,30)
• InChIKey: MJTVKIXRKQWBKL-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839773) is prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1sc2nc(CN(CC(O)COCc3ccccc3)C3CC3)[nH]c(=O)c2c1C.

What is the InChIKey of prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is MJTVKIXRKQWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-3-11-33-25(31)22-16(2)21-23(30)26-20(27-24(21)34-22)13-28(18-9-10-18)12-19(29)15-32-14-17-7-5-4-6-8-17/h3-8,18-19,29H,1,9-15H2,2H3,(H,26,27,30).

What are the key properties of prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).