N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide

C24H18N4O2S — CID 4903440

IUPACN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)C(C#N)=C2N=C(NC(=O)c3cccs3)c3ccccc32)cc1
InChIInChI=1S/C24H18N4O2S/c1-15-8-10-16(11-9-15)14-26-23(29)19(13-25)21-17-5-2-3-6-18(17)22(27-21)28-24(30)20-7-4-12-31-20/h2-12H,14H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyRNBJEMFKJPFRMF-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.80
Rot. Bonds4

About N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide

N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide (PubChem CID 4903440) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
PubChem CID4903440
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCc1ccc(CNC(=O)C(C#N)=C2N=C(NC(=O)c3cccs3)c3ccccc32)cc1
InChIInChI=1S/C24H18N4O2S/c1-15-8-10-16(11-9-15)14-26-23(29)19(13-25)21-17-5-2-3-6-18(17)22(27-21)28-24(30)20-7-4-12-31-20/h2-12H,14H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyRNBJEMFKJPFRMF-UHFFFAOYSA-N
XLogP3.80
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4974917
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]-3,4-dimethoxybenzamide
CID 4911956
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691
N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6228871
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-benzyl-2-oxo-2-thiophen-2-ylacetamide
CID 13301283

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide (CID 4903440) is N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide is Cc1ccc(CNC(=O)C(C#N)=C2N=C(NC(=O)c3cccs3)c3ccccc32)cc1.
What is the InChIKey of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The InChIKey is RNBJEMFKJPFRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-15-8-10-16(11-9-15)14-26-23(29)19(13-25)21-17-5-2-3-6-18(17)22(27-21)28-24(30)20-7-4-12-31-20/h2-12H,14H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4903440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).