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

C27H27N3O4S — CID 23476369

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

(2-methylphenyl) 3-amino-4-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate (PubChem CID 23476369) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is (2-methylphenyl) 3-amino-4-(2,5-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-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate
• PubChem CID: 23476369
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: (2-methylphenyl) 3-amino-4-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate
• SMILES: COc1ccc(OC)c(-c2c3c(nc4sc(C(=O)Oc5ccccc5C)c(N)c24)CCN(C)C3)c1
• InChI: InChI=1S/C27H27N3O4S/c1-15-7-5-6-8-20(15)34-27(31)25-24(28)23-22(17-13-16(32-3)9-10-21(17)33-4)18-14-30(2)12-11-19(18)29-26(23)35-25/h5-10,13H,11-12,14,28H2,1-4H3
• InChIKey: QJHPUPZQOXNIRW-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-(2,5-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-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate (CID 23476369) is (2-methylphenyl) 3-amino-4-(2,5-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-(2,5-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-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate is COc1ccc(OC)c(-c2c3c(nc4sc(C(=O)Oc5ccccc5C)c(N)c24)CCN(C)C3)c1.

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

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

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

(2-methylphenyl) 3-amino-4-(2,5-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-(2,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxylate is sourced from PubChem (CID 23476369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).