propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C26H35N3O5S — CID 46018443

About propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46018443) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 46018443
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C)sc2nc(CN(Cc3ccccc3)CC(O)COC(C)(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C26H35N3O5S/c1-16(2)34-25(32)22-17(3)21-23(31)27-20(28-24(21)35-22)14-29(12-18-10-8-7-9-11-18)13-19(30)15-33-26(4,5)6/h7-11,16,19,30H,12-15H2,1-6H3,(H,27,28,31)
• InChIKey: ZVAKHARHIBQVSN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46018443) is propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc(CN(Cc3ccccc3)CC(O)COC(C)(C)C)[nH]c(=O)c12.

What is the InChIKey of propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZVAKHARHIBQVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-16(2)34-25(32)22-17(3)21-23(31)27-20(28-24(21)35-22)14-29(12-18-10-8-7-9-11-18)13-19(30)15-33-26(4,5)6/h7-11,16,19,30H,12-15H2,1-6H3,(H,27,28,31).

What are the key properties of propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46018443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).