bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C19H20N2O6S — CID 46227462

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H20N2O6S/c1-5-9-26-18(22)15-11(3)20-12(4)16(19(23)27-10-6-2)17(15)13-7-8-14(28-13)21(24)25/h5-8,17,20H,1-2,9-10H2,3-4H3
InChIKeyJDPQWWYZTFVRDQ-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.35
Rot. Bonds8

About bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227462) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227462
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H20N2O6S/c1-5-9-26-18(22)15-11(3)20-12(4)16(19(23)27-10-6-2)17(15)13-7-8-14(28-13)21(24)25/h5-8,17,20H,1-2,9-10H2,3-4H3
InChIKeyJDPQWWYZTFVRDQ-UHFFFAOYSA-N
XLogP3.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227462) is bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc([N+](=O)[O-])s1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JDPQWWYZTFVRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-5-9-26-18(22)15-11(3)20-12(4)16(19(23)27-10-6-2)17(15)13-7-8-14(28-13)21(24)25/h5-8,17,20H,1-2,9-10H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).