3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C23H16ClN3O4S — CID 5210051

IUPAC3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H16ClN3O4S/c1-31-19-7-5-18(6-8-19)26-23(28)16(14-25)12-15-2-11-22(21(13-15)27(29)30)32-20-9-3-17(24)4-10-20/h2-13H,1H3,(H,26,28)
InChIKeyXGKVODUKMUATKY-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.95
Rot. Bonds7

About 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 5210051) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID5210051
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H16ClN3O4S/c1-31-19-7-5-18(6-8-19)26-23(28)16(14-25)12-15-2-11-22(21(13-15)27(29)30)32-20-9-3-17(24)4-10-20/h2-13H,1H3,(H,26,28)
InChIKeyXGKVODUKMUATKY-UHFFFAOYSA-N
XLogP5.95
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 39378660
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
CID 4974641
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 5210051) is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XGKVODUKMUATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-31-19-7-5-18(6-8-19)26-23(28)16(14-25)12-15-2-11-22(21(13-15)27(29)30)32-20-9-3-17(24)4-10-20/h2-13H,1H3,(H,26,28).
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 465.92 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5210051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).