[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate

C26H20N2O7S3 — CID 59115179

IUPAC[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1
InChIInChI=1S/C26H20N2O7S3/c1-18-5-3-4-6-23(18)24(17-27)25-15-16-26(36-25)28-35-38(31,32)22-13-9-20(10-14-22)34-37(29,30)21-11-7-19(33-2)8-12-21/h3-16H,1-2H3
InChIKeyGNDPZKGTGCTUEC-UHFFFAOYSA-N
MW568.65 g/mol
LogP5.03
Rot. Bonds8

About [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate

[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate (PubChem CID 59115179) has the molecular formula C26H20N2O7S3 and a molecular weight of 568.65 g/mol. Its IUPAC name is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
PubChem CID59115179
Molecular FormulaC26H20N2O7S3
Molecular Weight568.65 g/mol
Exact Mass568.04
IUPAC Name[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1
InChIInChI=1S/C26H20N2O7S3/c1-18-5-3-4-6-23(18)24(17-27)25-15-16-26(36-25)28-35-38(31,32)22-13-9-20(10-14-22)34-37(29,30)21-11-7-19(33-2)8-12-21/h3-16H,1-2H3
InChIKeyGNDPZKGTGCTUEC-UHFFFAOYSA-N
XLogP5.03
TPSA132.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

{[3,4-dihydro-1(2H)-naphthalenylidenamino]oxy}(4-methoxyphenyl)dioxo-lambda~6~-sulfane
CID 9661673
[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
CID 3257995
CID 3257995
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
CID 15404181
[[4-[Cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 19594023
(NZ)-4-methoxy-N-[(4E)-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]benzenesulfonamide
CID 21236151
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352916
[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] 3-methyl-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 22352925

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate (CID 59115179) is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1.
What is the InChIKey of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
The InChIKey is GNDPZKGTGCTUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S3/c1-18-5-3-4-6-23(18)24(17-27)25-15-16-26(36-25)28-35-38(31,32)22-13-9-20(10-14-22)34-37(29,30)21-11-7-19(33-2)8-12-21/h3-16H,1-2H3.
What are the key properties of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate?
[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate has a molecular weight of 568.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 59115179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).