ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H33N3O5S — CID 98250793

About ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98250793) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98250793
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C29H33N3O5S/c1-6-37-28(34)25-26(19-10-8-7-9-11-19)31-29-32(21(17-38-29)14-24(33)30-16-18(2)3)27(25)20-12-22(35-4)15-23(13-20)36-5/h7-13,15,17-18,27H,6,14,16H2,1-5H3,(H,30,33)/t27-/m0/s1
• InChIKey: DJORPEHNYGYJTO-MHZLTWQESA-N
• XLogP: 5.14
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98250793) is ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCC(C)C)N2[C@H]1c1cc(OC)cc(OC)c1.

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

The InChIKey is DJORPEHNYGYJTO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-6-37-28(34)25-26(19-10-8-7-9-11-19)31-29-32(21(17-38-29)14-24(33)30-16-18(2)3)27(25)20-12-22(35-4)15-23(13-20)36-5/h7-13,15,17-18,27H,6,14,16H2,1-5H3,(H,30,33)/t27-/m0/s1.

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

ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3,5-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98250793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).