(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide

C29H26ClN5O5S — CID 175393060

About (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide (PubChem CID 175393060) has the molecular formula C29H26ClN5O5S and a molecular weight of 592.08 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide
• PubChem CID: 175393060
• Molecular Formula: C29H26ClN5O5S
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.13
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CS(C)(=O)=O
• InChI: InChI=1S/C29H26ClN5O5S/c1-3-39-27-15-24-22(14-25(27)35-28(36)8-6-12-41(2,37)38)29(19(16-31)17-33-24)34-20-9-10-26(23(30)13-20)40-18-21-7-4-5-11-32-21/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,33,34)(H,35,36)/b8-6+
• InChIKey: DYELOGKOKKUHGX-SOFGYWHQSA-N
• XLogP: 5.42
• TPSA: 143.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide (CID 175393060) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CS(C)(=O)=O.

What is the InChIKey of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide?

The InChIKey is DYELOGKOKKUHGX-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H26ClN5O5S/c1-3-39-27-15-24-22(14-25(27)35-28(36)8-6-12-41(2,37)38)29(19(16-31)17-33-24)34-20-9-10-26(23(30)13-20)40-18-21-7-4-5-11-32-21/h4-11,13-15,17H,3,12,18H2,1-2H3,(H,33,34)(H,35,36)/b8-6+.

What are the key properties of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide?

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide has a molecular weight of 592.08 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methylsulfonylbut-2-enamide is sourced from PubChem (CID 175393060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).