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

C25H17Cl2N3O3S — CID 4054402

IUPACethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C25H17Cl2N3O3S/c1-3-33-25(32)22-13(2)17(12-28)24(34-22)30-23(31)16-11-21(14-8-9-18(26)19(27)10-14)29-20-7-5-4-6-15(16)20/h4-11H,3H2,1-2H3,(H,30,31)
InChIKeySRXZUMXXRKIHOH-UHFFFAOYSA-N
MW510.40 g/mol
LogP6.88
Rot. Bonds5

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

ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 4054402) has the molecular formula C25H17Cl2N3O3S and a molecular weight of 510.40 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID4054402
Molecular FormulaC25H17Cl2N3O3S
Molecular Weight510.40 g/mol
Exact Mass509.04
IUPAC Nameethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C#N)c1C
InChIInChI=1S/C25H17Cl2N3O3S/c1-3-33-25(32)22-13(2)17(12-28)24(34-22)30-23(31)16-11-21(14-8-9-18(26)19(27)10-14)29-20-7-5-4-6-15(16)20/h4-11H,3H2,1-2H3,(H,30,31)
InChIKeySRXZUMXXRKIHOH-UHFFFAOYSA-N
XLogP6.88
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
CID 55360099
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2162376
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4137707
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
2-(3,4-dichlorophenyl)-N-(4-ethylphenyl)quinoline-4-carboxamide
CID 3285016
ethyl 5-carbamoyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 5212109
ethyl 5-acetyl-2-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4648426
2-(3,4-dichlorophenyl)-N-(2-ethoxyphenyl)quinoline-4-carboxamide
CID 4611145
2-O-tert-butyl 4-O-ethyl 5-[[2-(2,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5176489
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 4149905

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate (CID 4054402) is ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)nc3ccccc23)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is SRXZUMXXRKIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O3S/c1-3-33-25(32)22-13(2)17(12-28)24(34-22)30-23(31)16-11-21(14-8-9-18(26)19(27)10-14)29-20-7-5-4-6-15(16)20/h4-11H,3H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 510.40 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4054402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).