methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 98153465

About methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153465) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153465
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2OC)N2C(CC(=O)NCCc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C27H29N3O4S/c1-4-21-24(26(32)34-3)25(20-12-8-9-13-22(20)33-2)30-19(17-35-27(30)29-21)16-23(31)28-15-14-18-10-6-5-7-11-18/h5-13,17,25H,4,14-16H2,1-3H3,(H,28,31)/t25-/m0/s1
• InChIKey: NECUTXBZYYTKQT-VWLOTQADSA-N
• XLogP: 4.58
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153465) is methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2OC)N2C(CC(=O)NCCc3ccccc3)=CSC2=N1.

What is the InChIKey of methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NECUTXBZYYTKQT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-4-21-24(26(32)34-3)25(20-12-8-9-13-22(20)33-2)30-19(17-35-27(30)29-21)16-23(31)28-15-14-18-10-6-5-7-11-18/h5-13,17,25H,4,14-16H2,1-3H3,(H,28,31)/t25-/m0/s1.

What are the key properties of methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).