ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

C26H24N2O3S — CID 3165783

IUPACethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)sc(C)c1C
InChIInChI=1S/C26H24N2O3S/c1-5-31-26(30)23-16(3)17(4)32-25(23)28-24(29)20-14-22(18-9-7-6-8-10-18)27-21-12-11-15(2)13-19(20)21/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyAKTGXMZUIGRREI-UHFFFAOYSA-N
MW444.56 g/mol
LogP6.32
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 3165783) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID3165783
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Nameethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)sc(C)c1C
InChIInChI=1S/C26H24N2O3S/c1-5-31-26(30)23-16(3)17(4)32-25(23)28-24(29)20-14-22(18-9-7-6-8-10-18)27-21-12-11-15(2)13-19(20)21/h6-14H,5H2,1-4H3,(H,28,29)
InChIKeyAKTGXMZUIGRREI-UHFFFAOYSA-N
XLogP6.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
ethyl 2-[[6-bromo-2-(4-methylphenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4526125
N-ethoxy-6-methyl-2-phenylquinoline-4-carboxamide
CID 31098936
methyl 2-[(6-chloro-2-pyridin-3-ylquinoline-4-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate;hydrochloride
CID 2965387
propan-2-yl 2-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4075569
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4985663
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
ethyl 4,5-dimethyl-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 55333332
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 5-methyl-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 17374077

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate (CID 3165783) is ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is AKTGXMZUIGRREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-5-31-26(30)23-16(3)17(4)32-25(23)28-24(29)20-14-22(18-9-7-6-8-10-18)27-21-12-11-15(2)13-19(20)21/h6-14H,5H2,1-4H3,(H,28,29).
What are the key properties of ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(6-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3165783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).