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

C28H28N2O4S — CID 3910478

IUPAC[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2)NC(=O)C1CCCCC1
InChIInChI=1S/C28H28N2O4S/c31-24(30-27(32)18-8-2-1-3-9-18)17-34-28(33)25-21-12-4-5-14-23(21)29-26-19(10-6-13-22(25)26)16-20-11-7-15-35-20/h4-5,7,11-12,14-16,18H,1-3,6,8-10,13,17H2,(H,30,31,32)
InChIKeyNVHVXPHFQAGLAD-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.55
Rot. Bonds5

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

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3910478) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3910478
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2)NC(=O)C1CCCCC1
InChIInChI=1S/C28H28N2O4S/c31-24(30-27(32)18-8-2-1-3-9-18)17-34-28(33)25-21-12-4-5-14-23(21)29-26-19(10-6-13-22(25)26)16-20-11-7-15-35-20/h4-5,7,11-12,14-16,18H,1-3,6,8-10,13,17H2,(H,30,31,32)
InChIKeyNVHVXPHFQAGLAD-UHFFFAOYSA-N
XLogP5.55
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
[2-oxo-2-(propylamino)ethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6063072
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938
cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3584103
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3898319
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3276166
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4554981

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3910478) is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2)NC(=O)C1CCCCC1.
What is the InChIKey of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is NVHVXPHFQAGLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c31-24(30-27(32)18-8-2-1-3-9-18)17-34-28(33)25-21-12-4-5-14-23(21)29-26-19(10-6-13-22(25)26)16-20-11-7-15-35-20/h4-5,7,11-12,14-16,18H,1-3,6,8-10,13,17H2,(H,30,31,32).
What are the key properties of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3910478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).