ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C31H25FN2O3S — CID 4199856

IUPACethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C31H25FN2O3S/c1-4-37-31(36)27-24(20-13-15-22(32)16-14-20)17-38-30(27)34-29(35)26-19(3)28(21-11-9-18(2)10-12-21)33-25-8-6-5-7-23(25)26/h5-17H,4H2,1-3H3,(H,34,35)
InChIKeyAHCAJGOOHLXQTE-UHFFFAOYSA-N
MW524.62 g/mol
LogP7.82
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 4199856) has the molecular formula C31H25FN2O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID4199856
Molecular FormulaC31H25FN2O3S
Molecular Weight524.62 g/mol
Exact Mass524.16
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12
InChIInChI=1S/C31H25FN2O3S/c1-4-37-31(36)27-24(20-13-15-22(32)16-14-20)17-38-30(27)34-29(35)26-19(3)28(21-11-9-18(2)10-12-21)33-25-8-6-5-7-23(25)26/h5-17H,4H2,1-3H3,(H,34,35)
InChIKeyAHCAJGOOHLXQTE-UHFFFAOYSA-N
XLogP7.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4607107
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
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 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 4199856) is ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is AHCAJGOOHLXQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O3S/c1-4-37-31(36)27-24(20-13-15-22(32)16-14-20)17-38-30(27)34-29(35)26-19(3)28(21-11-9-18(2)10-12-21)33-25-8-6-5-7-23(25)26/h5-17H,4H2,1-3H3,(H,34,35).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 4199856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).