N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C23H24N2O3S2 — CID 69086661

IUPACN-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCc1ccccc1/C(C#N)=C1\C=CC(=NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)S1
InChIInChI=1S/C23H24N2O3S2/c1-15-6-4-5-7-17(15)18(13-24)19-8-9-21(29-19)25-30(27,28)14-23-11-10-16(12-20(23)26)22(23,2)3/h4-9,16H,10-12,14H2,1-3H3/b19-18+,25-21?
InChIKeyCCAQEVXTARKTNA-NQYJDXSSSA-N
MW440.59 g/mol
LogP4.66
Rot. Bonds4

About N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 69086661) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID69086661
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC NameN-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCc1ccccc1/C(C#N)=C1\C=CC(=NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)S1
InChIInChI=1S/C23H24N2O3S2/c1-15-6-4-5-7-17(15)18(13-24)19-8-9-21(29-19)25-30(27,28)14-23-11-10-16(12-20(23)26)22(23,2)3/h4-9,16H,10-12,14H2,1-3H3/b19-18+,25-21?
InChIKeyCCAQEVXTARKTNA-NQYJDXSSSA-N
XLogP4.66
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 69086661) is N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is Cc1ccccc1/C(C#N)=C1\C=CC(=NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)S1.
What is the InChIKey of N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is CCAQEVXTARKTNA-NQYJDXSSSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-15-6-4-5-7-17(15)18(13-24)19-8-9-21(29-19)25-30(27,28)14-23-11-10-16(12-20(23)26)22(23,2)3/h4-9,16H,10-12,14H2,1-3H3/b19-18+,25-21?.
What are the key properties of N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 440.59 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 69086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).