[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C27H21ClN2O3S — CID 15945238

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl
InChIInChI=1S/C27H21ClN2O3S/c28-21-11-2-4-13-23(21)29-24(31)16-33-27(32)25-19-9-1-3-12-22(19)30-26-17(7-5-10-20(25)26)15-18-8-6-14-34-18/h1-4,6,8-9,11-15H,5,7,10,16H2,(H,29,31)/b17-15-
InChIKeyXJJDUKWIDMHGTI-ICFOKQHNSA-N
MW489.00 g/mol
LogP6.62
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 15945238) has the molecular formula C27H21ClN2O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID15945238
Molecular FormulaC27H21ClN2O3S
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl
InChIInChI=1S/C27H21ClN2O3S/c28-21-11-2-4-13-23(21)29-24(31)16-33-27(32)25-19-9-1-3-12-22(19)30-26-17(7-5-10-20(25)26)15-18-8-6-14-34-18/h1-4,6,8-9,11-15H,5,7,10,16H2,(H,29,31)/b17-15-
InChIKeyXJJDUKWIDMHGTI-ICFOKQHNSA-N
XLogP6.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2122837
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 3911617
[2-[(2-Ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3998265
2-Phenyl-4-quinolinecarboxylic acid [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester
CID 4057783
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4875039
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 5146020
[2-(2-methylpropylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5825928
[2-(butylamino)-2-oxoethyl] (3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5978544
[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944935
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 15945238) is [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is XJJDUKWIDMHGTI-ICFOKQHNSA-N. The full InChI is InChI=1S/C27H21ClN2O3S/c28-21-11-2-4-13-23(21)29-24(31)16-33-27(32)25-19-9-1-3-12-22(19)30-26-17(7-5-10-20(25)26)15-18-8-6-14-34-18/h1-4,6,8-9,11-15H,5,7,10,16H2,(H,29,31)/b17-15-.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 15945238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).