2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide

C27H24F2N4O4S — CID 3582045

IUPAC2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
SMILESN#CC(=CC1=C(N2CCOCC2)C(=Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C27H24F2N4O4S/c28-27(29)38-24-8-6-22(7-9-24)31-26(34)21(17-30)16-20-5-4-19(25(20)32-10-12-37-13-11-32)14-18-2-1-3-23(15-18)33(35)36/h1-3,6-9,14-16,27H,4-5,10-13H2,(H,31,34)
InChIKeyOIBIFPYSVPRTDL-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.76
Rot. Bonds8

About 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide

2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide (PubChem CID 3582045) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
PubChem CID3582045
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide
SMILESN#CC(=CC1=C(N2CCOCC2)C(=Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C27H24F2N4O4S/c28-27(29)38-24-8-6-22(7-9-24)31-26(34)21(17-30)16-20-5-4-19(25(20)32-10-12-37-13-11-32)14-18-2-1-3-23(15-18)33(35)36/h1-3,6-9,14-16,27H,4-5,10-13H2,(H,31,34)
InChIKeyOIBIFPYSVPRTDL-UHFFFAOYSA-N
XLogP5.76
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[(3Z)-2-morpholin-4-yl-3-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 84583086
(Z)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2439628
2-(1,3-benzothiazol-2-yl)-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enenitrile
CID 4641722
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
2-methyl-N-[(E)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylideneamino]furan-3-carboxamide
CID 6901099
(E)-3-[(3E)-3-[(4-chlorophenyl)methylidene]-2-morpholin-4-ylcyclopenten-1-yl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 2338330
1-(3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl)-N-(3-nitrophenyl)methanimine
CID 23938920
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 2238856
(Z)-2-cyano-3-morpholin-4-yl-N-(4-nitrophenyl)prop-2-enamide
CID 108852937
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2383887
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853362

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide (CID 3582045) is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide is N#CC(=CC1=C(N2CCOCC2)C(=Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide?
The InChIKey is OIBIFPYSVPRTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c28-27(29)38-24-8-6-22(7-9-24)31-26(34)21(17-30)16-20-5-4-19(25(20)32-10-12-37-13-11-32)14-18-2-1-3-23(15-18)33(35)36/h1-3,6-9,14-16,27H,4-5,10-13H2,(H,31,34).
What are the key properties of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide?
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide has a molecular weight of 538.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]prop-2-enamide is sourced from PubChem (CID 3582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).