(2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate

C27H27N3O4S — CID 23476240

About (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate

(2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate (PubChem CID 23476240) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate.

Molecular Properties

• Compound Name: (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate
• PubChem CID: 23476240
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate
• SMILES: COc1cccc(-c2c3c(nc4sc(C(=O)Oc5ccccc5C)c(N)c24)CCN(C)C3)c1OC
• InChI: InChI=1S/C27H27N3O4S/c1-15-8-5-6-10-19(15)34-27(31)25-23(28)22-21(16-9-7-11-20(32-3)24(16)33-4)17-14-30(2)13-12-18(17)29-26(22)35-25/h5-11H,12-14,28H2,1-4H3
• InChIKey: ZLFRVXPQKDHHMT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate?

The IUPAC name of (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate (CID 23476240) is (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate.

What is the SMILES notation for (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate?

The canonical SMILES for (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate is COc1cccc(-c2c3c(nc4sc(C(=O)Oc5ccccc5C)c(N)c24)CCN(C)C3)c1OC.

What is the InChIKey of (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate?

The InChIKey is ZLFRVXPQKDHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-15-8-5-6-10-19(15)34-27(31)25-23(28)22-21(16-9-7-11-20(32-3)24(16)33-4)17-14-30(2)13-12-18(17)29-26(22)35-25/h5-11H,12-14,28H2,1-4H3.

What are the key properties of (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate?

(2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylphenyl) 3-amino-4-(2,3-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 23476240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).