2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C19H15N3O5S — CID 4806335

IUPAC2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C19H15N3O5S/c1-28-14-4-2-12(3-5-14)8-13(11-20)19(23)21-15-9-17-18(27-7-6-26-17)10-16(15)22(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23)
InChIKeyCIGIYZZMLYWPMA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.63
Rot. Bonds5

About 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 4806335) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID4806335
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCSc1ccc(C=C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C19H15N3O5S/c1-28-14-4-2-12(3-5-14)8-13(11-20)19(23)21-15-9-17-18(27-7-6-26-17)10-16(15)22(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23)
InChIKeyCIGIYZZMLYWPMA-UHFFFAOYSA-N
XLogP3.63
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6213684
(E)-2-cyano-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 6072000
(E)-2-cyano-3-(2,3-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18207497
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18281569
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 4806335) is 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is CSc1ccc(C=C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is CIGIYZZMLYWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-28-14-4-2-12(3-5-14)8-13(11-20)19(23)21-15-9-17-18(27-7-6-26-17)10-16(15)22(24)25/h2-5,8-10H,6-7H2,1H3,(H,21,23).
What are the key properties of 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 397.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 4806335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).