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

C28H19BrN2O3S — CID 3554815

IUPACmethyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C28H19BrN2O3S/c1-34-28(33)25-22(17-8-3-2-4-9-17)16-35-27(25)31-26(32)21-15-24(18-10-7-11-19(29)14-18)30-23-13-6-5-12-20(21)23/h2-16H,1H3,(H,31,32)
InChIKeyNGMNUXPAYPKHGS-UHFFFAOYSA-N
MW543.44 g/mol
LogP7.43
Rot. Bonds5

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

methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3554815) has the molecular formula C28H19BrN2O3S and a molecular weight of 543.44 g/mol. Its IUPAC name is methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3554815
Molecular FormulaC28H19BrN2O3S
Molecular Weight543.44 g/mol
Exact Mass542.03
IUPAC Namemethyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C28H19BrN2O3S/c1-34-28(33)25-22(17-8-3-2-4-9-17)16-35-27(25)31-26(32)21-15-24(18-10-7-11-19(29)14-18)30-23-13-6-5-12-20(21)23/h2-16H,1H3,(H,31,32)
InChIKeyNGMNUXPAYPKHGS-UHFFFAOYSA-N
XLogP7.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 4-(4-bromophenyl)-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3266611
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 4-(4-methylphenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 3576372
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
methyl 4-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 3554815) is methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NGMNUXPAYPKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O3S/c1-34-28(33)25-22(17-8-3-2-4-9-17)16-35-27(25)31-26(32)21-15-24(18-10-7-11-19(29)14-18)30-23-13-6-5-12-20(21)23/h2-16H,1H3,(H,31,32).
What are the key properties of methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 543.44 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3554815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).