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

C27H22N2O3S — CID 15945244

IUPAC(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1
InChIInChI=1S/C27H22N2O3S/c30-24(28-19-9-2-1-3-10-19)17-32-27(31)25-21-12-4-5-14-23(21)29-26-18(8-6-13-22(25)26)16-20-11-7-15-33-20/h1-5,7,9-12,14-16H,6,8,13,17H2,(H,28,30)/b18-16-
InChIKeyCGYIUMHUNJWRHG-VLGSPTGOSA-N
MW454.55 g/mol
LogP5.97
Rot. Bonds5

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

(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 15945244) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID15945244
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2)Nc1ccccc1
InChIInChI=1S/C27H22N2O3S/c30-24(28-19-9-2-1-3-10-19)17-32-27(31)25-21-12-4-5-14-23(21)29-26-18(8-6-13-22(25)26)16-20-11-7-15-33-20/h1-5,7,9-12,14-16H,6,8,13,17H2,(H,28,30)/b18-16-
InChIKeyCGYIUMHUNJWRHG-VLGSPTGOSA-N
XLogP5.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 15945244) is (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (2-anilino-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)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is CGYIUMHUNJWRHG-VLGSPTGOSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-24(28-19-9-2-1-3-10-19)17-32-27(31)25-21-12-4-5-14-23(21)29-26-18(8-6-13-22(25)26)16-20-11-7-15-33-20/h1-5,7,9-12,14-16H,6,8,13,17H2,(H,28,30)/b18-16-.
What are the key properties of (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
(2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 15945244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).