[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate

C24H23NO3S2 — CID 11510427

IUPAC[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C2CC(c3cccs3)=C/C(=N/OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H23NO3S2/c1-17-5-9-19(10-6-17)20-14-21(24-4-3-13-29-24)16-22(15-20)25-28-30(26,27)23-11-7-18(2)8-12-23/h3-13,16,20H,14-15H2,1-2H3/b25-22+
InChIKeyWMQNQXQLWYOVFE-YYDJUVGSSA-N
MW437.59 g/mol
LogP6.09
Rot. Bonds5

About [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate

[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 11510427) has the molecular formula C24H23NO3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID11510427
Molecular FormulaC24H23NO3S2
Molecular Weight437.59 g/mol
Exact Mass437.11
IUPAC Name[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(C2CC(c3cccs3)=C/C(=N/OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C24H23NO3S2/c1-17-5-9-19(10-6-17)20-14-21(24-4-3-13-29-24)16-22(15-20)25-28-30(26,27)23-11-7-18(2)8-12-23/h3-13,16,20H,14-15H2,1-2H3/b25-22+
InChIKeyWMQNQXQLWYOVFE-YYDJUVGSSA-N
XLogP6.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
1-(4-methylphenyl)sulfonyl-4-thiophen-2-yl-2,3-dihydropyridin-6-one
CID 164898018
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000036
[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
CID 10906933
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
CID 145362674
5-methyl-3-(4-methylphenyl)sulfonyl-2-thiophen-2-ylfuran
CID 14196383
5-(4-methylphenyl)-3-thiophen-2-yl-4,5-dihydro-1,2-oxazole
CID 159019718
1-(4-methylphenyl)sulfonyl-4-thiophen-2-ylimidazole
CID 132933457

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate (CID 11510427) is [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(C2CC(c3cccs3)=C/C(=N/OS(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is WMQNQXQLWYOVFE-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H23NO3S2/c1-17-5-9-19(10-6-17)20-14-21(24-4-3-13-29-24)16-22(15-20)25-28-30(26,27)23-11-7-18(2)8-12-23/h3-13,16,20H,14-15H2,1-2H3/b25-22+.
What are the key properties of [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 437.59 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 11510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).