methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C29H21BrN2O4S — CID 4516643

IUPACmethyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C29H21BrN2O4S/c1-35-20-13-9-18(10-14-20)25-15-22(21-5-3-4-6-24(21)31-25)27(33)32-28-26(29(34)36-2)23(16-37-28)17-7-11-19(30)12-8-17/h3-16H,1-2H3,(H,32,33)
InChIKeyKQDFYRVYOZIPIO-UHFFFAOYSA-N
MW573.47 g/mol
LogP7.44
Rot. Bonds6

About methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4516643) has the molecular formula C29H21BrN2O4S and a molecular weight of 573.47 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4516643
Molecular FormulaC29H21BrN2O4S
Molecular Weight573.47 g/mol
Exact Mass572.04
IUPAC Namemethyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIInChI=1S/C29H21BrN2O4S/c1-35-20-13-9-18(10-14-20)25-15-22(21-5-3-4-6-24(21)31-25)27(33)32-28-26(29(34)36-2)23(16-37-28)17-7-11-19(30)12-8-17/h3-16H,1-2H3,(H,32,33)
InChIKeyKQDFYRVYOZIPIO-UHFFFAOYSA-N
XLogP7.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-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

Related Compounds

methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
methyl 4-(4-bromophenyl)-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3266611
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
N-(2,4-dibromophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4056955
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 4516643) is methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is KQDFYRVYOZIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O4S/c1-35-20-13-9-18(10-14-20)25-15-22(21-5-3-4-6-24(21)31-25)27(33)32-28-26(29(34)36-2)23(16-37-28)17-7-11-19(30)12-8-17/h3-16H,1-2H3,(H,32,33).
What are the key properties of methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4516643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).