ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O3S — CID 98202278

About ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98202278) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98202278
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C28H31N3O3S/c1-5-19(4)29-23(32)16-22-17-35-28-30-25(20-10-8-7-9-11-20)24(27(33)34-6-2)26(31(22)28)21-14-12-18(3)13-15-21/h7-15,17,19,26H,5-6,16H2,1-4H3,(H,29,32)/t19-,26+/m1/s1
• InChIKey: YUHDAGLQPJUACD-BCHFMIIMSA-N
• XLogP: 5.58
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98202278) is ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@H]1c1ccc(C)cc1.

What is the InChIKey of ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YUHDAGLQPJUACD-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-5-19(4)29-23(32)16-22-17-35-28-30-25(20-10-8-7-9-11-20)24(27(33)34-6-2)26(31(22)28)21-14-12-18(3)13-15-21/h7-15,17,19,26H,5-6,16H2,1-4H3,(H,29,32)/t19-,26+/m1/s1.

What are the key properties of ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98202278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).