methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

C27H26N4O6S — CID 2720477

About methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate

methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720477) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720477
• Molecular Formula: C27H26N4O6S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.16
• IUPAC Name: methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• SMILES: COC(=O)C[C@H]1SC2=C(C(=O)Nc3cccc(C)c3)[C@@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C27H26N4O6S/c1-14-6-5-7-15(10-14)30-25(33)23-22(17-9-8-16(35-2)11-19(17)36-3)18(13-28)24(29)31-26(34)20(38-27(23)31)12-21(32)37-4/h5-11,20,22H,12,29H2,1-4H3,(H,30,33)/t20-,22+/m1/s1
• InChIKey: ZMGQMGBYOAIFLO-IRLDBZIGSA-N
• XLogP: 3.16
• TPSA: 143.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The IUPAC name of methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720477) is methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is COC(=O)C[C@H]1SC2=C(C(=O)Nc3cccc(C)c3)[C@@H](c3ccc(OC)cc3OC)C(C#N)=C(N)N2C1=O.

What is the InChIKey of methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

The InChIKey is ZMGQMGBYOAIFLO-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-14-6-5-7-15(10-14)30-25(33)23-22(17-9-8-16(35-2)11-19(17)36-3)18(13-28)24(29)31-26(34)20(38-27(23)31)12-21(32)37-4/h5-11,20,22H,12,29H2,1-4H3,(H,30,33)/t20-,22+/m1/s1.

What are the key properties of methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate?

methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 534.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,7R)-5-amino-6-cyano-7-(2,4-dimethoxyphenyl)-8-[(3-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).