ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C33H29BrN2O3S — CID 3483390

IUPACethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C33H29BrN2O3S/c1-5-39-33(38)30-27(22-8-6-20(4)7-9-22)18-40-32(30)36-31(37)26-17-29(23-12-10-21(11-13-23)19(2)3)35-28-15-14-24(34)16-25(26)28/h6-19H,5H2,1-4H3,(H,36,37)
InChIKeyGXBIHIVWCGFLRX-UHFFFAOYSA-N
MW613.58 g/mol
LogP9.25
Rot. Bonds7

About ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 3483390) has the molecular formula C33H29BrN2O3S and a molecular weight of 613.58 g/mol. Its IUPAC name is ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID3483390
Molecular FormulaC33H29BrN2O3S
Molecular Weight613.58 g/mol
Exact Mass612.11
IUPAC Nameethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C33H29BrN2O3S/c1-5-39-33(38)30-27(22-8-6-20(4)7-9-22)18-40-32(30)36-31(37)26-17-29(23-12-10-21(11-13-23)19(2)3)35-28-15-14-24(34)16-25(26)28/h6-19H,5H2,1-4H3,(H,36,37)
InChIKeyGXBIHIVWCGFLRX-UHFFFAOYSA-N
XLogP9.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4526125
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
CID 4650685
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
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
methyl 4-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4516643
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
ethyl 2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 3483390) is ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(C(C)C)cc2)nc2ccc(Br)cc12.
What is the InChIKey of ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is GXBIHIVWCGFLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrN2O3S/c1-5-39-33(38)30-27(22-8-6-20(4)7-9-22)18-40-32(30)36-31(37)26-17-29(23-12-10-21(11-13-23)19(2)3)35-28-15-14-24(34)16-25(26)28/h6-19H,5H2,1-4H3,(H,36,37).
What are the key properties of ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 613.58 g/mol, XLogP of 9.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3483390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).