(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile

C22H16N4O3S — CID 21381236

IUPAC(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
SMILESCc1cc(C)nc(Sc2ccc(/C=C(/C#N)C(=O)c3ccccc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H16N4O3S/c1-14-10-15(2)25-22(24-14)30-20-9-8-16(12-19(20)26(28)29)11-18(13-23)21(27)17-6-4-3-5-7-17/h3-12H,1-2H3/b18-11-
InChIKeyJNUHNSZZDBHJDL-WQRHYEAKSA-N
MW416.46 g/mol
LogP4.94
Rot. Bonds6

About (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile

(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile (PubChem CID 21381236) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
PubChem CID21381236
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
SMILESCc1cc(C)nc(Sc2ccc(/C=C(/C#N)C(=O)c3ccccc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C22H16N4O3S/c1-14-10-15(2)25-22(24-14)30-20-9-8-16(12-19(20)26(28)29)11-18(13-23)21(27)17-6-4-3-5-7-17/h3-12H,1-2H3/b18-11-
InChIKeyJNUHNSZZDBHJDL-WQRHYEAKSA-N
XLogP4.94
TPSA109.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
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

(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 21381282
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8828891
2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
CID 5106963
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687

Frequently Asked Questions

What is the IUPAC name of (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile (CID 21381236) is (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile is Cc1cc(C)nc(Sc2ccc(/C=C(/C#N)C(=O)c3ccccc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile?
The InChIKey is JNUHNSZZDBHJDL-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-14-10-15(2)25-22(24-14)30-20-9-8-16(12-19(20)26(28)29)11-18(13-23)21(27)17-6-4-3-5-7-17/h3-12H,1-2H3/b18-11-.
What are the key properties of (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile?
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile has a molecular weight of 416.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 21381236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).