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

C24H27N3O4S — CID 42839776

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

prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839776) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)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-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 42839776
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)c1sc2nc(CN(CC(O)Cc3ccccc3)C3CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H27N3O4S/c1-3-11-31-24(30)21-15(2)20-22(29)25-19(26-23(20)32-21)14-27(17-9-10-17)13-18(28)12-16-7-5-4-6-8-16/h3-8,17-18,28H,1,9-14H2,2H3,(H,25,26,29)
• InChIKey: HMYPWXASTDNAGV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-phenylpropyl)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-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839776) is prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)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-phenylpropyl)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-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1sc2nc(CN(CC(O)Cc3ccccc3)C3CC3)[nH]c(=O)c2c1C.

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

The InChIKey is HMYPWXASTDNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-11-31-24(30)21-15(2)20-22(29)25-19(26-23(20)32-21)14-27(17-9-10-17)13-18(28)12-16-7-5-4-6-8-16/h3-8,17-18,28H,1,9-14H2,2H3,(H,25,26,29).

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

prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).