(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile

C18H11N5O2S — CID 6138412

IUPAC(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H11N5O2S/c19-12-14(15-4-1-2-7-20-15)10-13-5-6-17(16(11-13)23(24)25)26-18-21-8-3-9-22-18/h1-11H/b14-10+
InChIKeyNFHSGHZDENSKKQ-GXDHUFHOSA-N
MW361.39 g/mol
LogP4.00
Rot. Bonds5

About (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 6138412) has the molecular formula C18H11N5O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID6138412
Molecular FormulaC18H11N5O2S
Molecular Weight361.39 g/mol
Exact Mass361.06
IUPAC Name(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H11N5O2S/c19-12-14(15-4-1-2-7-20-15)10-13-5-6-17(16(11-13)23(24)25)26-18-21-8-3-9-22-18/h1-11H/b14-10+
InChIKeyNFHSGHZDENSKKQ-GXDHUFHOSA-N
XLogP4.00
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126116042
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
CID 92934639
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
2-[(2,4-dinitrophenyl)disulfanyl]pyrimidine
CID 56691356
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 6138412) is (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is NFHSGHZDENSKKQ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H11N5O2S/c19-12-14(15-4-1-2-7-20-15)10-13-5-6-17(16(11-13)23(24)25)26-18-21-8-3-9-22-18/h1-11H/b14-10+.
What are the key properties of (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 361.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 6138412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).