propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C23H29N3O6S — CID 46018664

About propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46018664) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 46018664
• Molecular Formula: C23H29N3O6S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.18
• IUPAC Name: propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCOCC(O)CN(Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)Cc1ccco1
• InChI: InChI=1S/C23H29N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,27H,1,8,10-13H2,2-4H3,(H,24,25,28)
• InChIKey: PXOIUWCZNAHIPX-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 117.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46018664) is propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is C=CCOCC(O)CN(Cc1nc2sc(C(=O)OC(C)C)c(C)c2c(=O)[nH]1)Cc1ccco1.

What is the InChIKey of propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is PXOIUWCZNAHIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,27H,1,8,10-13H2,2-4H3,(H,24,25,28).

What are the key properties of propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[furan-2-ylmethyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46018664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).