N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide

C22H14N4O2S — CID 7595875

IUPACN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C22H14N4O2S/c23-13-17(21(27)24-14-7-2-1-3-8-14)19-15-9-4-5-10-16(15)20(25-19)26-22(28)18-11-6-12-29-18/h1-12H,(H,24,27)(H,25,26,28)/b19-17-
InChIKeyOUXVIPAMXQCQHE-ZPHPHTNESA-N
MW398.45 g/mol
LogP3.81
Rot. Bonds3

About N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide

N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide (PubChem CID 7595875) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
PubChem CID7595875
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC NameN-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C22H14N4O2S/c23-13-17(21(27)24-14-7-2-1-3-8-14)19-15-9-4-5-10-16(15)20(25-19)26-22(28)18-11-6-12-29-18/h1-12H,(H,24,27)(H,25,26,28)/b19-17-
InChIKeyOUXVIPAMXQCQHE-ZPHPHTNESA-N
XLogP3.81
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.81
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-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-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4903440
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
2-(3-aminoisoindol-1-ylidene)-2-cyano-N-phenylacetamide
CID 57236985
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
2-oxo-N-phenyl-2-[2-(thiophene-2-carbonyl)hydrazinyl]acetamide
CID 171982887
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
N-[4-(cyanomethyl)phenyl]thiophene-2-carboxamide
CID 574246
N-(dicyanomethyl)thiophene-2-carboxamide
CID 22299074

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide (CID 7595875) is N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide is N#C/C(C(=O)Nc1ccccc1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide?
The InChIKey is OUXVIPAMXQCQHE-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H14N4O2S/c23-13-17(21(27)24-14-7-2-1-3-8-14)19-15-9-4-5-10-16(15)20(25-19)26-22(28)18-11-6-12-29-18/h1-12H,(H,24,27)(H,25,26,28)/b19-17-.
What are the key properties of N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide?
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).