7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate

C41H28Cl2N4O4S2 — CID 159553481

About 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate

7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 159553481) has the molecular formula C41H28Cl2N4O4S2 and a molecular weight of 775.74 g/mol. Its IUPAC name is 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
• PubChem CID: 159553481
• Molecular Formula: C41H28Cl2N4O4S2
• Molecular Weight: 775.74 g/mol
• Exact Mass: 774.09
• IUPAC Name: 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cnc(Cl)c2s1.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cnc(Cl)c2s1
• InChI: InChI=1S/C21H15ClN2O2S.C20H13ClN2O2S/c1-26-21(25)18-11-16-17(12-23-20(22)19(16)27-18)24-15-9-7-14(8-10-15)13-5-3-2-4-6-13;21-19-18-15(10-17(26-18)20(24)25)16(11-22-19)23-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h2-12,24H,1H3;1-11,23H,(H,24,25)
• InChIKey: MFRQDIHSEWOGNR-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.74
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?

The IUPAC name of 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate (CID 159553481) is 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate.

What is the SMILES notation for 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?

The canonical SMILES for 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate is COC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cnc(Cl)c2s1.O=C(O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cnc(Cl)c2s1.

What is the InChIKey of 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?

The InChIKey is MFRQDIHSEWOGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S.C20H13ClN2O2S/c1-26-21(25)18-11-16-17(12-23-20(22)19(16)27-18)24-15-9-7-14(8-10-15)13-5-3-2-4-6-13;21-19-18-15(10-17(26-18)20(24)25)16(11-22-19)23-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h2-12,24H,1H3;1-11,23H,(H,24,25).

What are the key properties of 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate?

7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 775.74 g/mol, XLogP of 12.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylic acid;methyl 7-chloro-4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 159553481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).