ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O5S — CID 42831505

About ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831505) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831505
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-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)N(C)CC)N2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H31N3O5S/c1-6-30(3)23(32)16-20-17-37-28-29-25(18-11-9-8-10-12-18)24(27(33)36-7-2)26(31(20)28)19-13-14-21(34-4)22(15-19)35-5/h8-15,17,26H,6-7,16H2,1-5H3
• InChIKey: XDHDQPHJKCKRGC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831505) is ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-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)N(C)CC)N2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is XDHDQPHJKCKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-6-30(3)23(32)16-20-17-37-28-29-25(18-11-9-8-10-12-18)24(27(33)36-7-2)26(31(20)28)19-13-14-21(34-4)22(15-19)35-5/h8-15,17,26H,6-7,16H2,1-5H3.

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

ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,4-dimethoxyphenyl)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).