6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide

C22H16ClN3O3S — CID 2965596

IUPAC6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
SMILESCc1cc(-c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c3cc(Cl)ccc3n2)c(C)s1
InChIInChI=1S/C22H16ClN3O3S/c1-12-9-15(13(2)30-12)20-11-17(16-10-14(23)7-8-18(16)24-20)22(27)25-19-5-3-4-6-21(19)26(28)29/h3-11H,1-2H3,(H,25,27)
InChIKeyNILRBRSNIMQZBO-UHFFFAOYSA-N
MW437.91 g/mol
LogP6.39
Rot. Bonds4

About 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide

6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide (PubChem CID 2965596) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
PubChem CID2965596
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
SMILESCc1cc(-c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c3cc(Cl)ccc3n2)c(C)s1
InChIInChI=1S/C22H16ClN3O3S/c1-12-9-15(13(2)30-12)20-11-17(16-10-14(23)7-8-18(16)24-20)22(27)25-19-5-3-4-6-21(19)26(28)29/h3-11H,1-2H3,(H,25,27)
InChIKeyNILRBRSNIMQZBO-UHFFFAOYSA-N
XLogP6.39
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 56.39
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-(2,4-dichlorophenyl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 3565307
2-(5-chlorothiophen-2-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 4115953
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
2-(furan-2-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 4601921
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4591737
2-(1,3-dimethylpyrazol-4-yl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 19511746
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
N-(4-chloro-2-nitrophenyl)-3-methoxynaphthalene-2-carboxamide
CID 2833332
5-chloro-2-nitro-N-(2-phenylphenyl)benzamide
CID 8005539
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 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide (CID 2965596) is 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide is Cc1cc(-c2cc(C(=O)Nc3ccccc3[N+](=O)[O-])c3cc(Cl)ccc3n2)c(C)s1.
What is the InChIKey of 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is NILRBRSNIMQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-12-9-15(13(2)30-12)20-11-17(16-10-14(23)7-8-18(16)24-20)22(27)25-19-5-3-4-6-21(19)26(28)29/h3-11H,1-2H3,(H,25,27).
What are the key properties of 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide?
6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,5-dimethylthiophen-3-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2965596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).