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

C25H31N3O6S — CID 46151555

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

propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 46151555) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 46151555
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OCC(O)CN(Cc2nc3sc(C(=O)OC(C)C)c(C)c3c(=O)[nH]2)C2CC2)cc1
• InChI: InChI=1S/C25H31N3O6S/c1-14(2)34-25(31)22-15(3)21-23(30)26-20(27-24(21)35-22)12-28(16-5-6-16)11-17(29)13-33-19-9-7-18(32-4)8-10-19/h7-10,14,16-17,29H,5-6,11-13H2,1-4H3,(H,26,27,30)
• InChIKey: YPMMRMCZYUCPDF-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 46151555) is propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)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-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COc1ccc(OCC(O)CN(Cc2nc3sc(C(=O)OC(C)C)c(C)c3c(=O)[nH]2)C2CC2)cc1.

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

The InChIKey is YPMMRMCZYUCPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-14(2)34-25(31)22-15(3)21-23(30)26-20(27-24(21)35-22)12-28(16-5-6-16)11-17(29)13-33-19-9-7-18(32-4)8-10-19/h7-10,14,16-17,29H,5-6,11-13H2,1-4H3,(H,26,27,30).

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

propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[cyclopropyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46151555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).