[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate

C30H22N2O6S3 — CID 22352910

IUPAC[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3cccc(S(=O)(=O)O/N=C4\C=C/C(=C(\C#N)c5ccccc5C)S4)c23)cc1
InChIInChI=1S/C30H22N2O6S3/c1-20-13-15-23(16-14-20)40(33,34)37-26-11-5-8-22-9-6-12-28(30(22)26)41(35,36)38-32-29-18-17-27(39-29)25(19-31)24-10-4-3-7-21(24)2/h3-18H,1-2H3/b27-25-,32-29+
InChIKeyGJYLCDUQHJHONP-VMYMBNOQSA-N
MW602.72 g/mol
LogP6.48
Rot. Bonds7

About [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate

[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (PubChem CID 22352910) has the molecular formula C30H22N2O6S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
PubChem CID22352910
Molecular FormulaC30H22N2O6S3
Molecular Weight602.72 g/mol
Exact Mass602.06
IUPAC Name[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc3cccc(S(=O)(=O)O/N=C4\C=C/C(=C(\C#N)c5ccccc5C)S4)c23)cc1
InChIInChI=1S/C30H22N2O6S3/c1-20-13-15-23(16-14-20)40(33,34)37-26-11-5-8-22-9-6-12-28(30(22)26)41(35,36)38-32-29-18-17-27(39-29)25(19-31)24-10-4-3-7-21(24)2/h3-18H,1-2H3/b27-25-,32-29+
InChIKeyGJYLCDUQHJHONP-VMYMBNOQSA-N
XLogP6.48
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (CID 22352910) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is Cc1ccc(S(=O)(=O)Oc2cccc3cccc(S(=O)(=O)O/N=C4\C=C/C(=C(\C#N)c5ccccc5C)S4)c23)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The InChIKey is GJYLCDUQHJHONP-VMYMBNOQSA-N. The full InChI is InChI=1S/C30H22N2O6S3/c1-20-13-15-23(16-14-20)40(33,34)37-26-11-5-8-22-9-6-12-28(30(22)26)41(35,36)38-32-29-18-17-27(39-29)25(19-31)24-10-4-3-7-21(24)2/h3-18H,1-2H3/b27-25-,32-29+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate has a molecular weight of 602.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 8-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is sourced from PubChem (CID 22352910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).