N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide

C21H14ClN3O3S — CID 4591737

IUPACN-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)s1
InChIInChI=1S/C21H14ClN3O3S/c1-12-6-9-20(29-12)19-11-15(14-4-2-3-5-17(14)23-19)21(26)24-18-8-7-13(25(27)28)10-16(18)22/h2-11H,1H3,(H,24,26)
InChIKeyOENCZLNAYAEDEU-UHFFFAOYSA-N
MW423.88 g/mol
LogP6.09
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide

N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide (PubChem CID 4591737) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
PubChem CID4591737
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)s1
InChIInChI=1S/C21H14ClN3O3S/c1-12-6-9-20(29-12)19-11-15(14-4-2-3-5-17(14)23-19)21(26)24-18-8-7-13(25(27)28)10-16(18)22/h2-11H,1H3,(H,24,26)
InChIKeyOENCZLNAYAEDEU-UHFFFAOYSA-N
XLogP6.09
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-methylthiophen-2-yl)-N-naphthalen-1-ylquinoline-4-carboxamide
CID 4137703
2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1023167
2-(5-chlorothiophen-2-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 4115953
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 5207442
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
2-(5-chlorothiophen-2-yl)-N-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4183460
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1009474
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 5189265
N-(4-acetamido-3-chlorophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 25470751
2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
CID 46779249
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4137707
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4167956

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide (CID 4591737) is N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)c3ccccc3n2)s1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
The InChIKey is OENCZLNAYAEDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-12-6-9-20(29-12)19-11-15(14-4-2-3-5-17(14)23-19)21(26)24-18-8-7-13(25(27)28)10-16(18)22/h2-11H,1H3,(H,24,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide?
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide has a molecular weight of 423.88 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 4591737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).