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

C30H22N2O6S3 — CID 22352924

IUPAC[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)c3ccccc23)cc1
InChIInChI=1S/C30H22N2O6S3/c1-20-11-13-22(14-12-20)40(33,34)37-27-15-17-29(25-10-6-5-9-24(25)27)41(35,36)38-32-30-18-16-28(39-30)26(19-31)23-8-4-3-7-21(23)2/h3-18H,1-2H3/b28-26-,32-30+
InChIKeyALAFLIZPLNGRAX-WHHTYZQLSA-N
MW602.72 g/mol
LogP6.48
Rot. Bonds7

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

[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (PubChem CID 22352924) 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] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
PubChem CID22352924
Molecular FormulaC30H22N2O6S3
Molecular Weight602.72 g/mol
Exact Mass602.06
IUPAC Name[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)c3ccccc23)cc1
InChIInChI=1S/C30H22N2O6S3/c1-20-11-13-22(14-12-20)40(33,34)37-27-15-17-29(25-10-6-5-9-24(25)27)41(35,36)38-32-30-18-16-28(39-30)26(19-31)23-8-4-3-7-21(23)2/h3-18H,1-2H3/b28-26-,32-30+
InChIKeyALAFLIZPLNGRAX-WHHTYZQLSA-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] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The IUPAC name of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (CID 22352924) is [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.
What is the SMILES notation for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The canonical SMILES for [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)O/N=C3\C=C/C(=C(\C#N)c4ccccc4C)S3)c3ccccc23)cc1.
What is the InChIKey of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The InChIKey is ALAFLIZPLNGRAX-WHHTYZQLSA-N. The full InChI is InChI=1S/C30H22N2O6S3/c1-20-11-13-22(14-12-20)40(33,34)37-27-15-17-29(25-10-6-5-9-24(25)27)41(35,36)38-32-30-18-16-28(39-30)26(19-31)23-8-4-3-7-21(23)2/h3-18H,1-2H3/b28-26-,32-30+.
What are the key properties of [(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
[(E)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-(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] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is sourced from PubChem (CID 22352924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).