2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C28H17N5O3S — CID 126116042

IUPAC2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H17N5O3S/c29-17-22-25(20-8-3-1-4-9-20)26(21-10-5-2-6-11-21)36-27(22)32-18-19-12-13-24(23(16-19)33(34)35)37-28-30-14-7-15-31-28/h1-16,18H
InChIKeyJTAGUZLEVSCWSC-UHFFFAOYSA-N
MW503.54 g/mol
LogP7.09
Rot. Bonds7

About 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126116042) has the molecular formula C28H17N5O3S and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126116042
Molecular FormulaC28H17N5O3S
Molecular Weight503.54 g/mol
Exact Mass503.11
IUPAC Name2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H17N5O3S/c29-17-22-25(20-8-3-1-4-9-20)26(21-10-5-2-6-11-21)36-27(22)32-18-19-12-13-24(23(16-19)33(34)35)37-28-30-14-7-15-31-28/h1-16,18H
InChIKeyJTAGUZLEVSCWSC-UHFFFAOYSA-N
XLogP7.09
TPSA118.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(3-nitro-4-phenylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122872
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 3595524
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122951
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
CID 126346862
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
N-[3-[(3-cyano-4,5-diphenylfuran-2-yl)iminomethyl]phenyl]-4-methylbenzamide
CID 23941523
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135800066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126116042) is 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is N#Cc1c(N=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is JTAGUZLEVSCWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O3S/c29-17-22-25(20-8-3-1-4-9-20)26(21-10-5-2-6-11-21)36-27(22)32-18-19-12-13-24(23(16-19)33(34)35)37-28-30-14-7-15-31-28/h1-16,18H.
What are the key properties of 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 503.54 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126116042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).