(2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

C26H27N3O5S — CID 163938643

About (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

(2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 163938643) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 163938643
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
• SMILES: COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)CC1c1ccc2nsnc2c1
• InChI: InChI=1S/C26H27N3O5S/c1-16-25(26(31)34-15-18-6-3-4-8-23(18)32-2)20(17-9-10-21-22(12-17)28-35-27-21)13-24(30)29(16)14-19-7-5-11-33-19/h3-4,6,8-10,12,19-20H,5,7,11,13-15H2,1-2H3/t19-,20?/m1/s1
• InChIKey: RPARDJRHJLMUKA-FIWHBWSRSA-N
• XLogP: 4.21
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 163938643) is (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)CC1c1ccc2nsnc2c1.

What is the InChIKey of (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is RPARDJRHJLMUKA-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-16-25(26(31)34-15-18-6-3-4-8-23(18)32-2)20(17-9-10-21-22(12-17)28-35-27-21)13-24(30)29(16)14-19-7-5-11-33-19/h3-4,6,8-10,12,19-20H,5,7,11,13-15H2,1-2H3/t19-,20?/m1/s1.

What are the key properties of (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

(2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl)methyl 4-(2,1,3-benzothiadiazol-5-yl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 163938643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).