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

C17H13N3O5S — CID 6072000

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H13N3O5S/c1-10-2-5-26-16(10)6-11(9-18)17(21)19-12-7-14-15(25-4-3-24-14)8-13(12)20(22)23/h2,5-8H,3-4H2,1H3,(H,19,21)/b11-6+
InChIKeyXOTCLTTUTDLGDB-IZZDOVSWSA-N
MW371.37 g/mol
LogP3.28
Rot. Bonds4

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

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 6072000) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID6072000
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C17H13N3O5S/c1-10-2-5-26-16(10)6-11(9-18)17(21)19-12-7-14-15(25-4-3-24-14)8-13(12)20(22)23/h2,5-8H,3-4H2,1H3,(H,19,21)/b11-6+
InChIKeyXOTCLTTUTDLGDB-IZZDOVSWSA-N
XLogP3.28
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.28
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-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324
2-cyano-3-(4-methylsulfanylphenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 4806335
(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-(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-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 4983870
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 6072000) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is XOTCLTTUTDLGDB-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-10-2-5-26-16(10)6-11(9-18)17(21)19-12-7-14-15(25-4-3-24-14)8-13(12)20(22)23/h2,5-8H,3-4H2,1H3,(H,19,21)/b11-6+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 371.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 6072000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).