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

C28H23N3O4S — CID 15944935

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIInChI=1S/C28H23N3O4S/c29-27(33)17-10-12-19(13-11-17)30-24(32)16-35-28(34)25-21-7-1-2-9-23(21)31-26-18(5-3-8-22(25)26)15-20-6-4-14-36-20/h1-2,4,6-7,9-15H,3,5,8,16H2,(H2,29,33)(H,30,32)/b18-15-
InChIKeyCWLNWIABJKAXPD-SDXDJHTJSA-N
MW497.58 g/mol
LogP5.07
Rot. Bonds6

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

[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 15944935) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID15944935
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIInChI=1S/C28H23N3O4S/c29-27(33)17-10-12-19(13-11-17)30-24(32)16-35-28(34)25-21-7-1-2-9-23(21)31-26-18(5-3-8-22(25)26)15-20-6-4-14-36-20/h1-2,4,6-7,9-15H,3,5,8,16H2,(H2,29,33)(H,30,32)/b18-15-
InChIKeyCWLNWIABJKAXPD-SDXDJHTJSA-N
XLogP5.07
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 15944935) is [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is CWLNWIABJKAXPD-SDXDJHTJSA-N. The full InChI is InChI=1S/C28H23N3O4S/c29-27(33)17-10-12-19(13-11-17)30-24(32)16-35-28(34)25-21-7-1-2-9-23(21)31-26-18(5-3-8-22(25)26)15-20-6-4-14-36-20/h1-2,4,6-7,9-15H,3,5,8,16H2,(H2,29,33)(H,30,32)/b18-15-.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 15944935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).