(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

C22H18NO2S- — CID 7946324

IUPAC(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCSc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])cc1
InChIInChI=1S/C22H19NO2S/c1-26-16-11-9-14(10-12-16)13-15-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(15)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/p-1/b15-13+
InChIKeyDFCMGBBQEYPVDX-FYWRMAATSA-M
MW360.46 g/mol
LogP4.20
Rot. Bonds3

About (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate

(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 7946324) has the molecular formula C22H18NO2S- and a molecular weight of 360.46 g/mol. Its IUPAC name is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID7946324
Molecular FormulaC22H18NO2S-
Molecular Weight360.46 g/mol
Exact Mass360.11
IUPAC Name(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
SMILESCSc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])cc1
InChIInChI=1S/C22H19NO2S/c1-26-16-11-9-14(10-12-16)13-15-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(15)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/p-1/b15-13+
InChIKeyDFCMGBBQEYPVDX-FYWRMAATSA-M
XLogP4.20
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
4-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3748703
(4E)-4-[(2,6-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946327
(4E)-4-[(4-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 6245839
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7858628
(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946339
(4Z)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 86767876
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6213107
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
4-[(3-methylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3377356

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate (CID 7946324) is (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is CSc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])cc1.
What is the InChIKey of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is DFCMGBBQEYPVDX-FYWRMAATSA-M. The full InChI is InChI=1S/C22H19NO2S/c1-26-16-11-9-14(10-12-16)13-15-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(15)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/p-1/b15-13+.
What are the key properties of (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate?
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 7946324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).