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

IUPAC4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIInChI=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+
InChIKeyGEDBHIQVLMPYSQ-SFQUDFHCSA-N
MW575.73 g/mol
LogP7.16
Rot. Bonds9

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 Name4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID10769485
Molecular FormulaC35H33N3O3S
Molecular Weight575.73 g/mol
Exact Mass575.22
IUPAC Name4-[(E)-3-[[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]thiophen-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2sccc2-c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1
InChIInChI=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+
InChIKeyGEDBHIQVLMPYSQ-SFQUDFHCSA-N
XLogP7.16
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

4-{(E)-2-[({[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10745254
N-(2-quinolin-8-yloxyethyl)thiophene-2-carboxamide
CID 1811238
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45259996
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride
CID 45260041
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
4-[(E)-3-[3-[2,4-dimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 10626599
N-Methyl-4-{(E)-2-[({methyl-[2-methyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-carbamoyl}-methyl)-carbamoyl]-vinyl}-benzamide
CID 10744917
[2-[(3,4-Dimethoxyphenyl)methylamino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2388112
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 3991315
N-(2,5-Diethoxyphenyl)-2-(thiophen-2-YL)quinoline-4-carboxamide
CID 15987885
N-[(3-methoxyphenyl)methyl]-N-methyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 24819413
N-[2,4-Dimethyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-N-methyl-3-[1-methyl-5-(thiophene-2-carbonyl)-1H-pyrrol-2-yl]-propionamide
CID 44276461

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).