ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O4S — CID 98153682

About ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153682) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153682
• Molecular Formula: C32H31N3O4S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.20
• IUPAC Name: ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C32H31N3O4S/c1-3-38-31(37)29-22(2)34-32-35(26(21-40-32)18-28(36)33-19-23-11-6-4-7-12-23)30(29)25-15-10-16-27(17-25)39-20-24-13-8-5-9-14-24/h4-17,21,30H,3,18-20H2,1-2H3,(H,33,36)/t30-/m0/s1
• InChIKey: JBQVRTSIGZISDG-PMERELPUSA-N
• XLogP: 6.11
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153682) is ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is JBQVRTSIGZISDG-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N3O4S/c1-3-38-31(37)29-22(2)34-32-35(26(21-40-32)18-28(36)33-19-23-11-6-4-7-12-23)30(29)25-15-10-16-27(17-25)39-20-24-13-8-5-9-14-24/h4-17,21,30H,3,18-20H2,1-2H3,(H,33,36)/t30-/m0/s1.

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

ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.68 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).