[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate

C23H24N2O4S2 — CID 22608960

IUPAC[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCc1ccccc1/C(C#N)=C1/C=C/C(=N/OS(=O)(=O)C2CC3(C)C(=O)CC2C3(C)C)S1
InChIInChI=1S/C23H24N2O4S2/c1-14-7-5-6-8-15(14)16(13-24)18-9-10-21(30-18)25-29-31(27,28)19-12-23(4)20(26)11-17(19)22(23,2)3/h5-10,17,19H,11-12H2,1-4H3/b18-16-,25-21-
InChIKeyHAKSZRVCGJCERH-VSGJIUGZSA-N
MW456.59 g/mol
LogP4.59
Rot. Bonds4

About [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate

[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 22608960) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
PubChem CID22608960
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCc1ccccc1/C(C#N)=C1/C=C/C(=N/OS(=O)(=O)C2CC3(C)C(=O)CC2C3(C)C)S1
InChIInChI=1S/C23H24N2O4S2/c1-14-7-5-6-8-15(14)16(13-24)18-9-10-21(30-18)25-29-31(27,28)19-12-23(4)20(26)11-17(19)22(23,2)3/h5-10,17,19H,11-12H2,1-4H3/b18-16-,25-21-
InChIKeyHAKSZRVCGJCERH-VSGJIUGZSA-N
XLogP4.59
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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': '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)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate (CID 22608960) is [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate is Cc1ccccc1/C(C#N)=C1/C=C/C(=N/OS(=O)(=O)C2CC3(C)C(=O)CC2C3(C)C)S1.
What is the InChIKey of [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is HAKSZRVCGJCERH-VSGJIUGZSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-14-7-5-6-8-15(14)16(13-24)18-9-10-21(30-18)25-29-31(27,28)19-12-23(4)20(26)11-17(19)22(23,2)3/h5-10,17,19H,11-12H2,1-4H3/b18-16-,25-21-.
What are the key properties of [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate?
[(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 456.59 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4,7,7-trimethyl-5-oxobicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 22608960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).