ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29N3O7S — CID 98358098

About ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358098) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358098
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2[C@@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C28H29N3O7S/c1-5-36-27(33)24-16(2)30-28-31(25(24)19-7-6-8-21(34-3)26(19)35-4)18(14-39-28)12-23(32)29-13-17-9-10-20-22(11-17)38-15-37-20/h6-11,14,25H,5,12-13,15H2,1-4H3,(H,29,32)/t25-/m1/s1
• InChIKey: SFEPIHWQJNXVPA-RUZDIDTESA-N
• XLogP: 4.28
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358098) is ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2[C@@H]1c1cccc(OC)c1OC.

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

The InChIKey is SFEPIHWQJNXVPA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-5-36-27(33)24-16(2)30-28-31(25(24)19-7-6-8-21(34-3)26(19)35-4)18(14-39-28)12-23(32)29-13-17-9-10-20-22(11-17)38-15-37-20/h6-11,14,25H,5,12-13,15H2,1-4H3,(H,29,32)/t25-/m1/s1.

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

ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-(2,3-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).