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

C29H33N3O5S — CID 42831525

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

ethyl 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831525) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is ethyl 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831525
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: ethyl 5-(2,4-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)N2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C29H33N3O5S/c1-6-37-28(34)25-26(19-10-8-7-9-11-19)31-29-32(20(17-38-29)14-24(33)30-16-18(2)3)27(25)22-13-12-21(35-4)15-23(22)36-5/h7-13,15,17-18,27H,6,14,16H2,1-5H3,(H,30,33)
• InChIKey: LJFCNKIJJIWIRU-UHFFFAOYSA-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 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831525) is ethyl 5-(2,4-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 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2,4-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)N2C1c1ccc(OC)cc1OC.

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

The InChIKey is LJFCNKIJJIWIRU-UHFFFAOYSA-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(20(17-38-29)14-24(33)30-16-18(2)3)27(25)22-13-12-21(35-4)15-23(22)36-5/h7-13,15,17-18,27H,6,14,16H2,1-5H3,(H,30,33).

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

ethyl 5-(2,4-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 5-(2,4-dimethoxyphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).