[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

C27H22N2O6S3 — CID 87399461

IUPAC[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCCc1ccccc1C(C#N)=C1C=CC(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)S1
InChIInChI=1S/C27H22N2O6S3/c1-3-20-6-4-5-7-24(20)25(18-28)26-16-17-27(36-26)29-35-38(32,33)23-14-10-21(11-15-23)34-37(30,31)22-12-8-19(2)9-13-22/h4-17H,3H2,1-2H3
InChIKeyHVMLNFBKTZARFV-UHFFFAOYSA-N
MW566.68 g/mol
LogP5.58
Rot. Bonds8

About [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 87399461) has the molecular formula C27H22N2O6S3 and a molecular weight of 566.68 g/mol. Its IUPAC name is [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID87399461
Molecular FormulaC27H22N2O6S3
Molecular Weight566.68 g/mol
Exact Mass566.06
IUPAC Name[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCCc1ccccc1C(C#N)=C1C=CC(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)S1
InChIInChI=1S/C27H22N2O6S3/c1-3-20-6-4-5-7-24(20)25(18-28)26-16-17-27(36-26)29-35-38(32,33)23-14-10-21(11-15-23)34-37(30,31)22-12-8-19(2)9-13-22/h4-17H,3H2,1-2H3
InChIKeyHVMLNFBKTZARFV-UHFFFAOYSA-N
XLogP5.58
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59115146
[4-[[5-[Cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115175
[4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 158783032
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[4-(1H-inden-2-ylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 19759108
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 22352910
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352913
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352916
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 22352918
[4-[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 22352922
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
CID 22352924
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352925

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 87399461) is [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is CCc1ccccc1C(C#N)=C1C=CC(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)S1.
What is the InChIKey of [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is HVMLNFBKTZARFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S3/c1-3-20-6-4-5-7-24(20)25(18-28)26-16-17-27(36-26)29-35-38(32,33)23-14-10-21(11-15-23)34-37(30,31)22-12-8-19(2)9-13-22/h4-17H,3H2,1-2H3.
What are the key properties of [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 566.68 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87399461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).