ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C30H22Cl2N2O3S — CID 4217429

IUPACethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C30H22Cl2N2O3S/c1-3-37-30(36)27-22(18-10-8-17(2)9-11-18)16-38-29(27)34-28(35)21-15-26(19-12-13-23(31)24(32)14-19)33-25-7-5-4-6-20(21)25/h4-16H,3H2,1-2H3,(H,34,35)
InChIKeyDJWZXTSVPGOJNE-UHFFFAOYSA-N
MW561.49 g/mol
LogP8.67
Rot. Bonds6

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

ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 4217429) has the molecular formula C30H22Cl2N2O3S and a molecular weight of 561.49 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID4217429
Molecular FormulaC30H22Cl2N2O3S
Molecular Weight561.49 g/mol
Exact Mass560.07
IUPAC Nameethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIInChI=1S/C30H22Cl2N2O3S/c1-3-37-30(36)27-22(18-10-8-17(2)9-11-18)16-38-29(27)34-28(35)21-15-26(19-12-13-23(31)24(32)14-19)33-25-7-5-4-6-20(21)25/h4-16H,3H2,1-2H3,(H,34,35)
InChIKeyDJWZXTSVPGOJNE-UHFFFAOYSA-N
XLogP8.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 58.67
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

ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
ethyl 2-[[6-bromo-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3483390
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 4217429) is ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is DJWZXTSVPGOJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2N2O3S/c1-3-37-30(36)27-22(18-10-8-17(2)9-11-18)16-38-29(27)34-28(35)21-15-26(19-12-13-23(31)24(32)14-19)33-25-7-5-4-6-20(21)25/h4-16H,3H2,1-2H3,(H,34,35).
What are the key properties of ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 8.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 4217429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).