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

C28H19ClN4O3S — CID 5143847

IUPACphenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOc1ccc(Nc2sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc3c2C(=O)Oc2ccccc2)cc1
InChIInChI=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)
InChIKeyYQZZRANJSZZUQO-UHFFFAOYSA-N
MW527.01 g/mol
LogP7.04
Rot. Bonds6

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 Namephenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate
PubChem CID5143847
Molecular FormulaC28H19ClN4O3S
Molecular Weight527.01 g/mol
Exact Mass526.09
IUPAC Namephenyl 5-amino-7-(4-chlorophenyl)-6-cyano-2-(4-methoxyanilino)thieno[3,2-b]pyridine-3-carboxylate
SMILESCOc1ccc(Nc2sc3c(-c4ccc(Cl)cc4)c(C#N)c(N)nc3c2C(=O)Oc2ccccc2)cc1
InChIInChI=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)
InChIKeyYQZZRANJSZZUQO-UHFFFAOYSA-N
XLogP7.04
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.01
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).