4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

C35H33N3O3S — CID 10769485

About 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 10769485) has the molecular formula C35H33N3O3S and a molecular weight of 575.73 g/mol. Its IUPAC name is 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• PubChem CID: 10769485
• Molecular Formula: C35H33N3O3S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.22
• IUPAC Name: 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
• InChI: InChI=1S/C35H33N3O3S/c1-22-8-16-28(24(3)30(22)21-41-31-7-5-6-26-13-9-23(2)38-34(26)31)29-18-19-42-32(29)20-37-33(39)17-12-25-10-14-27(15-11-25)35(40)36-4/h5-19H,20-21H2,1-4H3,(H,36,40)(H,37,39)/b17-12+
• InChIKey: GEDBHIQVLMPYSQ-SFQUDFHCSA-N
• XLogP: 7.16
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The IUPAC name of 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 10769485) is 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The canonical SMILES for 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1.

What is the InChIKey of 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

The InChIKey is GEDBHIQVLMPYSQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C35H33N3O3S/c1-22-8-16-28(24(3)30(22)21-41-31-7-5-6-26-13-9-23(2)38-34(26)31)29-18-19-42-32(29)20-37-33(39)17-12-25-10-14-27(15-11-25)35(40)36-4/h5-19H,20-21H2,1-4H3,(H,36,40)(H,37,39)/b17-12+.

What are the key properties of 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide?

4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 575.73 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 10769485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).