phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate

C28H19ClN4O3S — CID 5143847

About phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate

phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 5143847) has the molecular formula C28H19ClN4O3S and a molecular weight of 527.01 g/mol. Its IUPAC name is phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 5143847
• Molecular Formula: C28H19ClN4O3S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.09
• IUPAC Name: phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate
• SMILES: COc1ccc(Nc2sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc3c2C(=O)Oc2ccccc2)cc1
• InChI: InChI=1S/C28H19ClN4O3S/c1-35-19-13-11-18(12-14-19)32-27-23(28(34)36-20-5-3-2-4-6-20)24-25(37-27)22(21(15-30)26(31)33-24)16-7-9-17(29)10-8-16/h2-14,32H,1H3,(H2,31,33)
• InChIKey: YQZZRANJSZZUQO-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
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 phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate (CID 5143847) is phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate is COc1ccc(Nc2sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc3c2C(=O)Oc2ccccc2)cc1.

What is the InChIKey of phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is YQZZRANJSZZUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O3S/c1-35-19-13-11-18(12-14-19)32-27-23(28(34)36-20-5-3-2-4-6-20)24-25(37-27)22(21(15-30)26(31)33-24)16-7-9-17(29)10-8-16/h2-14,32H,1H3,(H2,31,33).

What are the key properties of phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate?

phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 527.01 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 5143847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).