[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C22H15N3O5S — CID 2390946

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O5S/c26-21(23-14-5-3-6-15(11-14)25(28)29)13-30-22(27)17-12-19(20-9-4-10-31-20)24-18-8-2-1-7-16(17)18/h1-12H,13H2,(H,23,26)
InChIKeyLBJQNTGCIWUCAH-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.67
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 2390946) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID2390946
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O5S/c26-21(23-14-5-3-6-15(11-14)25(28)29)13-30-22(27)17-12-19(20-9-4-10-31-20)24-18-8-2-1-7-16(17)18/h1-12H,13H2,(H,23,26)
InChIKeyLBJQNTGCIWUCAH-UHFFFAOYSA-N
XLogP4.67
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23964464
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 3978971
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23992650
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009930

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 2390946) is [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is LBJQNTGCIWUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c26-21(23-14-5-3-6-15(11-14)25(28)29)13-30-22(27)17-12-19(20-9-4-10-31-20)24-18-8-2-1-7-16(17)18/h1-12H,13H2,(H,23,26).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 433.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2390946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).