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

C19H21NO4S — CID 2891805

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccs1
InChIInChI=1S/C19H21NO4S/c1-5-9-23-18(21)15-12(3)20-13(4)16(19(22)24-10-6-2)17(15)14-8-7-11-25-14/h5-8,11,17,20H,1-2,9-10H2,3-4H3
InChIKeyYPAPIJFUXOXCKD-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.44
Rot. Bonds7

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

bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2891805) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2891805
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccs1
InChIInChI=1S/C19H21NO4S/c1-5-9-23-18(21)15-12(3)20-13(4)16(19(22)24-10-6-2)17(15)14-8-7-11-25-14/h5-8,11,17,20H,1-2,9-10H2,3-4H3
InChIKeyYPAPIJFUXOXCKD-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2891805) is bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccs1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YPAPIJFUXOXCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-5-9-23-18(21)15-12(3)20-13(4)16(19(22)24-10-6-2)17(15)14-8-7-11-25-14/h5-8,11,17,20H,1-2,9-10H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,6-dimethyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2891805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).