ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

C26H20Cl2N2O4S — CID 4648426

IUPACethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C26H20Cl2N2O4S/c1-4-34-26(33)22-13(2)23(14(3)31)35-25(22)30-24(32)18-12-21(17-10-9-15(27)11-19(17)28)29-20-8-6-5-7-16(18)20/h5-12H,4H2,1-3H3,(H,30,32)
InChIKeyHSASCDCGSNKMQX-UHFFFAOYSA-N
MW527.43 g/mol
LogP7.21
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4648426) has the molecular formula C26H20Cl2N2O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID4648426
Molecular FormulaC26H20Cl2N2O4S
Molecular Weight527.43 g/mol
Exact Mass526.05
IUPAC Nameethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C26H20Cl2N2O4S/c1-4-34-26(33)22-13(2)23(14(3)31)35-25(22)30-24(32)18-12-21(17-10-9-15(27)11-19(17)28)29-20-8-6-5-7-16(18)20/h5-12H,4H2,1-3H3,(H,30,32)
InChIKeyHSASCDCGSNKMQX-UHFFFAOYSA-N
XLogP7.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
ethyl 5-acetyl-4-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
ethyl 2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5158202
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
diethyl 5-[[2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3544060
ethyl 4-ethyl-5-methyl-2-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4148473
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
2-O-ethyl 4-O-propyl 3-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19512675
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 4648426) is ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is HSASCDCGSNKMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S/c1-4-34-26(33)22-13(2)23(14(3)31)35-25(22)30-24(32)18-12-21(17-10-9-15(27)11-19(17)28)29-20-8-6-5-7-16(18)20/h5-12H,4H2,1-3H3,(H,30,32).
What are the key properties of ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 527.43 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).