2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide

C20H12ClN3O3S — CID 1023167

IUPAC2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C20H12ClN3O3S/c21-19-9-8-18(28-19)17-11-15(14-6-1-2-7-16(14)23-17)20(25)22-12-4-3-5-13(10-12)24(26)27/h1-11H,(H,22,25)
InChIKeyZDDIXNAAXXECPC-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.78
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide

2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide (PubChem CID 1023167) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide
PubChem CID1023167
Molecular FormulaC20H12ClN3O3S
Molecular Weight409.85 g/mol
Exact Mass409.03
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIInChI=1S/C20H12ClN3O3S/c21-19-9-8-18(28-19)17-11-15(14-6-1-2-7-16(14)23-17)20(25)22-12-4-3-5-13(10-12)24(26)27/h1-11H,(H,22,25)
InChIKeyZDDIXNAAXXECPC-UHFFFAOYSA-N
XLogP5.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.78
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-chlorothiophen-2-yl)-N-(3-methylphenyl)quinoline-4-carboxamide
CID 1219796
2-(2-chlorophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1220548
N-(4-anilinophenyl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 4155187
2-(5-chlorothiophen-2-yl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 4115953
2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 5047594
2-cyclopropyl-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 9040689
N-(2-chloro-4-nitrophenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4591737
N-(3-nitrophenyl)-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 1003099
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 1009474
2-(5-chlorothiophen-2-yl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]quinoline-4-carboxamide
CID 55496001
2-(5-chlorothiophen-2-yl)-N-(2-ethylphenyl)quinoline-4-carboxamide
CID 3457981

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide (CID 1023167) is 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)s2)nc2ccccc12.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is ZDDIXNAAXXECPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-19-9-8-18(28-19)17-11-15(14-6-1-2-7-16(14)23-17)20(25)22-12-4-3-5-13(10-12)24(26)27/h1-11H,(H,22,25).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide?
2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(3-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1023167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).