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

C26H24N4O5S — CID 2720773

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

methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (PubChem CID 2720773) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
• PubChem CID: 2720773
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-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)Nc3ccccc3C)[C@H](c3ccc(OC)cc3)C(C#N)=C(N)N2C1=O
• InChI: InChI=1S/C26H24N4O5S/c1-14-6-4-5-7-18(14)29-24(32)22-21(15-8-10-16(34-2)11-9-15)17(13-27)23(28)30-25(33)19(36-26(22)30)12-20(31)35-3/h4-11,19,21H,12,28H2,1-3H3,(H,29,32)/t19-,21+/m0/s1
• InChIKey: XFZWFLPXBAKKSZ-PZJWPPBQSA-N
• XLogP: 3.15
• TPSA: 134.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate (CID 2720773) is methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate.

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

The canonical SMILES for methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-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)Nc3ccccc3C)[C@H](c3ccc(OC)cc3)C(C#N)=C(N)N2C1=O.

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

The InChIKey is XFZWFLPXBAKKSZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-14-6-4-5-7-18(14)29-24(32)22-21(15-8-10-16(34-2)11-9-15)17(13-27)23(28)30-25(33)19(36-26(22)30)12-20(31)35-3/h4-11,19,21H,12,28H2,1-3H3,(H,29,32)/t19-,21+/m0/s1.

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

methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate has a molecular weight of 504.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,7R)-5-amino-6-cyano-7-(4-methoxyphenyl)-8-[(2-methylphenyl)carbamoyl]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 2720773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).