2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile

C24H16N2O3S — CID 123896215

IUPAC2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile
SMILESCC(=O)C(=O)c1ccccc1C(C#N)=C1C=CC(=NOC#Cc2ccc(C)cc2)S1
InChIInChI=1S/C24H16N2O3S/c1-16-7-9-18(10-8-16)13-14-29-26-23-12-11-22(30-23)21(15-25)19-5-3-4-6-20(19)24(28)17(2)27/h3-12H,1-2H3
InChIKeyDQQQERUDDGLWLA-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.64
Rot. Bonds4

About 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile

2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile (PubChem CID 123896215) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile
PubChem CID123896215
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile
SMILESCC(=O)C(=O)c1ccccc1C(C#N)=C1C=CC(=NOC#Cc2ccc(C)cc2)S1
InChIInChI=1S/C24H16N2O3S/c1-16-7-9-18(10-8-16)13-14-29-26-23-12-11-22(30-23)21(15-25)19-5-3-4-6-20(19)24(28)17(2)27/h3-12H,1-2H3
InChIKeyDQQQERUDDGLWLA-UHFFFAOYSA-N
XLogP4.64
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 2-methylbenzoate
CID 175391148
[(Z)-[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 22184215
2-(2-methylphenyl)-2-(5-propoxyiminothiophen-2-ylidene)acetonitrile
CID 87655437
[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 1-methylsulfonylethanesulfonate
CID 89050341
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] ethanesulfonate
CID 123801392
[4-[[5-[cyano-(2-ethylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 87399461
[4-[[5-[cyano(phenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 91343407
[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 59115147
[4-[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 160575874
[(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
[[5-[cyano-(4-methylsulfanylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 54415519
[[5-[isocyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 4-methylbenzenesulfonate
CID 76752184

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile (CID 123896215) is 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile is CC(=O)C(=O)c1ccccc1C(C#N)=C1C=CC(=NOC#Cc2ccc(C)cc2)S1.
What is the InChIKey of 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile?
The InChIKey is DQQQERUDDGLWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c1-16-7-9-18(10-8-16)13-14-29-26-23-12-11-22(30-23)21(15-25)19-5-3-4-6-20(19)24(28)17(2)27/h3-12H,1-2H3.
What are the key properties of 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile?
2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile has a molecular weight of 412.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methylphenyl)ethynoxyimino]thiophen-2-ylidene]-2-[2-(2-oxopropanoyl)phenyl]acetonitrile is sourced from PubChem (CID 123896215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).