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

C19H16N4O2S — CID 4974917

IUPACN-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C19H16N4O2S/c1-2-9-21-18(24)14(11-20)16-12-6-3-4-7-13(12)17(22-16)23-19(25)15-8-5-10-26-15/h3-8,10H,2,9H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyARDUIJBNUKVJRB-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.70
Rot. Bonds4

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

N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide (PubChem CID 4974917) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
PubChem CID4974917
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC NameN-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C19H16N4O2S/c1-2-9-21-18(24)14(11-20)16-12-6-3-4-7-13(12)17(22-16)23-19(25)15-8-5-10-26-15/h3-8,10H,2,9H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyARDUIJBNUKVJRB-UHFFFAOYSA-N
XLogP2.70
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.70
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-[(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]thiophene-2-carboxamide
CID 7595875
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-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
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-fluorobenzamide
CID 6228760
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide (CID 4974917) is N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide is CCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The InChIKey is ARDUIJBNUKVJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-2-9-21-18(24)14(11-20)16-12-6-3-4-7-13(12)17(22-16)23-19(25)15-8-5-10-26-15/h3-8,10H,2,9H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide?
N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 2.70, 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-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 4974917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).