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

C21H18N4O2S — CID 6228871

IUPACN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESN#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C21H18N4O2S/c22-12-16(20(26)23-13-6-1-2-7-13)18-14-8-3-4-9-15(14)19(24-18)25-21(27)17-10-5-11-28-17/h3-5,8-11,13H,1-2,6-7H2,(H,23,26)(H,24,25,27)/b18-16-
InChIKeyQOEMWWZMGCLEIA-VLGSPTGOSA-N
MW390.47 g/mol
LogP3.23
Rot. Bonds3

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

N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide (PubChem CID 6228871) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
PubChem CID6228871
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
SMILESN#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C21H18N4O2S/c22-12-16(20(26)23-13-6-1-2-7-13)18-14-8-3-4-9-15(14)19(24-18)25-21(27)17-10-5-11-28-17/h3-5,8-11,13H,1-2,6-7H2,(H,23,26)(H,24,25,27)/b18-16-
InChIKeyQOEMWWZMGCLEIA-VLGSPTGOSA-N
XLogP3.23
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.23
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-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]thiophene-2-carboxamide
CID 7595875
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-(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-cycloheptyl-2-oxo-2-thiophen-2-ylacetamide
CID 82119541
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[4-(cyclohexylamino)phenyl]thiophene-2-carboxamide
CID 112980718
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
2-cyano-N-cyclohexyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 72686286
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide (CID 6228871) is N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide is N#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
The InChIKey is QOEMWWZMGCLEIA-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H18N4O2S/c22-12-16(20(26)23-13-6-1-2-7-13)18-14-8-3-4-9-15(14)19(24-18)25-21(27)17-10-5-11-28-17/h3-5,8-11,13H,1-2,6-7H2,(H,23,26)(H,24,25,27)/b18-16-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide?
N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 3.23, 3 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-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 6228871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).