(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H23NO4S — CID 3429530

IUPAC(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)cc1
InChIInChI=1S/C28H23NO4S/c1-32-27(30)19-13-11-18(12-14-19)17-33-28(31)25-22-8-2-3-10-24(22)29-26-20(6-4-9-23(25)26)16-21-7-5-15-34-21/h2-3,5,7-8,10-16H,4,6,9,17H2,1H3
InChIKeyLJRMLSMLPSPTGC-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.32
Rot. Bonds5

About (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3429530) has the molecular formula C28H23NO4S and a molecular weight of 469.56 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3429530
Molecular FormulaC28H23NO4S
Molecular Weight469.56 g/mol
Exact Mass469.13
IUPAC Name(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)cc1
InChIInChI=1S/C28H23NO4S/c1-32-27(30)19-13-11-18(12-14-19)17-33-28(31)25-22-8-2-3-10-24(22)29-26-20(6-4-9-23(25)26)16-21-7-5-15-34-21/h2-3,5,7-8,10-16H,4,6,9,17H2,1H3
InChIKeyLJRMLSMLPSPTGC-UHFFFAOYSA-N
XLogP6.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
[2-oxo-2-(propylamino)ethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6063072
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3910478
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3584103
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3276166
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3429530) is (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is COC(=O)c1ccc(COC(=O)c2c3c(nc4ccccc24)C(=Cc2cccs2)CCC3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is LJRMLSMLPSPTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4S/c1-32-27(30)19-13-11-18(12-14-19)17-33-28(31)25-22-8-2-3-10-24(22)29-26-20(6-4-9-23(25)26)16-21-7-5-15-34-21/h2-3,5,7-8,10-16H,4,6,9,17H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3429530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).