[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

C20H16N2O3S2 — CID 122595637

IUPAC[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1
InChIInChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3/b19-18-,22-20?
InChIKeySJFUUYIYTZCECB-ADWPHDOKSA-N
MW396.49 g/mol
LogP4.56
Rot. Bonds4

About [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 122595637) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID122595637
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1
InChIInChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3/b19-18-,22-20?
InChIKeySJFUUYIYTZCECB-ADWPHDOKSA-N
XLogP4.56
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
[(Z)-[(3E)-3-[1-(2-methylphenyl)ethylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 129143918
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
CID 121406108
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
CID 142744543
[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 170234009
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 134482960
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] methanesulfonate;[(Z)-[cyano-[4-(hydroxymethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] benzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate;[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] propane-1-sulfonate;[methyl(naphthalene-2-carbonyl)amino] methanesulfonate
CID 172985457
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 76752184

Frequently Asked Questions

What is the IUPAC name of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate (CID 122595637) is [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON=C2SC=C/C2=C(\C#N)c2ccccc2C)cc1.
What is the InChIKey of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is SJFUUYIYTZCECB-ADWPHDOKSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-14-7-9-16(10-8-14)27(23,24)25-22-20-18(11-12-26-20)19(13-21)17-6-4-3-5-15(17)2/h3-12H,1-2H3/b19-18-,22-20?.
What are the key properties of [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate?
[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 396.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 122595637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).