[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C30H28N2O3S — CID 15945266

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2
InChIInChI=1S/C30H28N2O3S/c1-3-20-10-6-9-19(2)28(20)32-26(33)18-35-30(34)27-23-13-4-5-15-25(23)31-29-21(11-7-14-24(27)29)17-22-12-8-16-36-22/h4-6,8-10,12-13,15-17H,3,7,11,14,18H2,1-2H3,(H,32,33)/b21-17-
InChIKeyTXBLFQDEIQKDAQ-FXBPSFAMSA-N
MW496.63 g/mol
LogP6.84
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 15945266) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID15945266
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2
InChIInChI=1S/C30H28N2O3S/c1-3-20-10-6-9-19(2)28(20)32-26(33)18-35-30(34)27-23-13-4-5-15-25(23)31-29-21(11-7-14-24(27)29)17-22-12-8-16-36-22/h4-6,8-10,12-13,15-17H,3,7,11,14,18H2,1-2H3,(H,32,33)/b21-17-
InChIKeyTXBLFQDEIQKDAQ-FXBPSFAMSA-N
XLogP6.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 15945266) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CCC2.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is TXBLFQDEIQKDAQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-3-20-10-6-9-19(2)28(20)32-26(33)18-35-30(34)27-23-13-4-5-15-25(23)31-29-21(11-7-14-24(27)29)17-22-12-8-16-36-22/h4-6,8-10,12-13,15-17H,3,7,11,14,18H2,1-2H3,(H,32,33)/b21-17-.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 15945266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).