benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H29N3O6S — CID 98310746

About benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98310746) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98310746
• Molecular Formula: C30H29N3O6S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.18
• IUPAC Name: benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCc4ccco4)N32)c1
• InChI: InChI=1S/C30H29N3O6S/c1-19-27(29(35)39-17-20-8-5-4-6-9-20)28(24-15-22(36-2)11-12-25(24)37-3)33-21(18-40-30(33)32-19)14-26(34)31-16-23-10-7-13-38-23/h4-13,15,18,28H,14,16-17H2,1-3H3,(H,31,34)/t28-/m1/s1
• InChIKey: HUENIWWZOIOZQH-MUUNZHRXSA-N
• XLogP: 5.32
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98310746) is benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCc4ccco4)N32)c1.

What is the InChIKey of benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HUENIWWZOIOZQH-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-19-27(29(35)39-17-20-8-5-4-6-9-20)28(24-15-22(36-2)11-12-25(24)37-3)33-21(18-40-30(33)32-19)14-26(34)31-16-23-10-7-13-38-23/h4-13,15,18,28H,14,16-17H2,1-3H3,(H,31,34)/t28-/m1/s1.

What are the key properties of benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.64 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).