[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C22H22N2O4S2 — CID 87100116

IUPAC[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C1/C=C/C(=C(\C#N)c3ccccc3)S1)C(=O)C2
InChIInChI=1S/C22H22N2O4S2/c1-21(2)16-10-11-22(21,19(25)12-16)14-30(26,27)28-24-20-9-8-18(29-20)17(13-23)15-6-4-3-5-7-15/h3-9,16H,10-12,14H2,1-2H3/b18-17-,24-20-
InChIKeyGQNQVPCOGSSINK-IPFQDZBUSA-N
MW442.56 g/mol
LogP4.28
Rot. Bonds5

About [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 87100116) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID87100116
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)O/N=C1/C=C/C(=C(\C#N)c3ccccc3)S1)C(=O)C2
InChIInChI=1S/C22H22N2O4S2/c1-21(2)16-10-11-22(21,19(25)12-16)14-30(26,27)28-24-20-9-8-18(29-20)17(13-23)15-6-4-3-5-7-15/h3-9,16H,10-12,14H2,1-2H3/b18-17-,24-20-
InChIKeyGQNQVPCOGSSINK-IPFQDZBUSA-N
XLogP4.28
TPSA96.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.28
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(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 87100116) is [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)O/N=C1/C=C/C(=C(\C#N)c3ccccc3)S1)C(=O)C2.
What is the InChIKey of [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is GQNQVPCOGSSINK-IPFQDZBUSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-21(2)16-10-11-22(21,19(25)12-16)14-30(26,27)28-24-20-9-8-18(29-20)17(13-23)15-6-4-3-5-7-15/h3-9,16H,10-12,14H2,1-2H3/b18-17-,24-20-.
What are the key properties of [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 442.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(5E)-5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 87100116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).