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

C18H23N3O4S — CID 42839926

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

prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42839926) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 42839926
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)c1sc2nc(CN(CC(C)O)C3CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C18H23N3O4S/c1-4-7-25-18(24)15-11(3)14-16(23)19-13(20-17(14)26-15)9-21(8-10(2)22)12-5-6-12/h4,10,12,22H,1,5-9H2,2-3H3,(H,19,20,23)
• InChIKey: QESZHMQDSWCEDP-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	1.98
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-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 42839926) is prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)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-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

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

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

The InChIKey is QESZHMQDSWCEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-7-25-18(24)15-11(3)14-16(23)19-13(20-17(14)26-15)9-21(8-10(2)22)12-5-6-12/h4,10,12,22H,1,5-9H2,2-3H3,(H,19,20,23).

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

prop-2-enyl 2-[[cyclopropyl(2-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.98, 8 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-hydroxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42839926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).