[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate

C22H26N2O3S2 — CID 142744543

IUPAC[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CCCC1CCCCC1
InChIInChI=1S/C22H26N2O3S2/c1-17-8-5-6-12-19(17)21(16-23)20-13-14-28-22(20)24-27-29(25,26)15-7-11-18-9-3-2-4-10-18/h5-6,8,12-14,18H,2-4,7,9-11,15H2,1H3/b21-20+,24-22-
InChIKeyCTAGVDUXKIQCED-RFCGDXHFSA-N
MW430.60 g/mol
LogP5.55
Rot. Bonds7

About [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate (PubChem CID 142744543) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate.

Molecular Properties

Compound Name[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
PubChem CID142744543
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CCCC1CCCCC1
InChIInChI=1S/C22H26N2O3S2/c1-17-8-5-6-12-19(17)21(16-23)20-13-14-28-22(20)24-27-29(25,26)15-7-11-18-9-3-2-4-10-18/h5-6,8,12-14,18H,2-4,7,9-11,15H2,1H3/b21-20+,24-22-
InChIKeyCTAGVDUXKIQCED-RFCGDXHFSA-N
XLogP5.55
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate?
The IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate (CID 142744543) is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate.
What is the SMILES notation for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate?
The canonical SMILES for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate is Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CCCC1CCCCC1.
What is the InChIKey of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate?
The InChIKey is CTAGVDUXKIQCED-RFCGDXHFSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-17-8-5-6-12-19(17)21(16-23)20-13-14-28-22(20)24-27-29(25,26)15-7-11-18-9-3-2-4-10-18/h5-6,8,12-14,18H,2-4,7,9-11,15H2,1H3/b21-20+,24-22-.
What are the key properties of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate?
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate has a molecular weight of 430.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 3-cyclohexylpropane-1-sulfonate is sourced from PubChem (CID 142744543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).