[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C23H24N2O4S2 — CID 59319823

IUPAC[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C23H24N2O4S2/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3/h4-7,9,11,16H,8,10,12,14H2,1-3H3/b19-18+,25-21-
InChIKeyDAIRUPOMIJIBFN-WSXUXMAKSA-N
MW456.59 g/mol
LogP4.59
Rot. Bonds5

About [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 59319823) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID59319823
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C23H24N2O4S2/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3/h4-7,9,11,16H,8,10,12,14H2,1-3H3/b19-18+,25-21-
InChIKeyDAIRUPOMIJIBFN-WSXUXMAKSA-N
XLogP4.59
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 59319823) is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is DAIRUPOMIJIBFN-WSXUXMAKSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-15-6-4-5-7-17(15)19(13-24)18-9-11-30-21(18)25-29-31(27,28)14-23-10-8-16(12-20(23)26)22(23,2)3/h4-7,9,11,16H,8,10,12,14H2,1-3H3/b19-18+,25-21-.
What are the key properties of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 456.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 59319823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).