N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide

C24H18N4O2S — CID 6224691

IUPACN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21)c1ccccc1
InChIInChI=1S/C24H18N4O2S/c1-15(16-8-3-2-4-9-16)26-23(29)19(14-25)21-17-10-5-6-11-18(17)22(27-21)28-24(30)20-12-7-13-31-20/h2-13,15H,1H3,(H,26,29)(H,27,28,30)/b21-19-
InChIKeyKCEQPEWYNYOTEL-VZCXRCSSSA-N
MW426.50 g/mol
LogP4.05
Rot. Bonds4

About N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide

N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide (PubChem CID 6224691) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
PubChem CID6224691
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21)c1ccccc1
InChIInChI=1S/C24H18N4O2S/c1-15(16-8-3-2-4-9-16)26-23(29)19(14-25)21-17-10-5-6-11-18(17)22(27-21)28-24(30)20-12-7-13-31-20/h2-13,15H,1H3,(H,26,29)(H,27,28,30)/b21-19-
InChIKeyKCEQPEWYNYOTEL-VZCXRCSSSA-N
XLogP4.05
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 ≤ 54.05
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'}

Analyze N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
CID 4895499
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
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]-4-nitrobenzamide
CID 6224932
N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6228871
N-[3-[1-cyano-2-[(4-methylphenyl)methylamino]-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4903440
2-oxo-N-(1-phenylethyl)-2-thiophen-2-ylacetamide
CID 82121215
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-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide (CID 6224691) is N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide is CC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2cccs2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The InChIKey is KCEQPEWYNYOTEL-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-15(16-8-3-2-4-9-16)26-23(29)19(14-25)21-17-10-5-6-11-18(17)22(27-21)28-24(30)20-12-7-13-31-20/h2-13,15H,1H3,(H,26,29)(H,27,28,30)/b21-19-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6224691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).