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

C19H17N3O5S — CID 3443288

IUPAC2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(SCCO)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N3O5S/c1-27-16-5-3-15(4-6-16)21-19(24)14(12-20)10-13-2-7-18(28-9-8-23)17(11-13)22(25)26/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)
InChIKeyIFJPBROGPHHOFX-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.23
Rot. Bonds8

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

2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 3443288) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID3443288
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C(C#N)=Cc2ccc(SCCO)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N3O5S/c1-27-16-5-3-15(4-6-16)21-19(24)14(12-20)10-13-2-7-18(28-9-8-23)17(11-13)22(25)26/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)
InChIKeyIFJPBROGPHHOFX-UHFFFAOYSA-N
XLogP3.23
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
CID 39378556
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 3443288) is 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2ccc(SCCO)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is IFJPBROGPHHOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-27-16-5-3-15(4-6-16)21-19(24)14(12-20)10-13-2-7-18(28-9-8-23)17(11-13)22(25)26/h2-7,10-11,23H,8-9H2,1H3,(H,21,24).
What are the key properties of 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide?
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 399.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3443288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).