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

C20H23NO4S — CID 10833168

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1sccc1C
InChIInChI=1S/C20H23NO4S/c1-6-9-24-19(22)15-13(4)21-14(5)16(20(23)25-10-7-2)17(15)18-12(3)8-11-26-18/h6-8,11,17,21H,1-2,9-10H2,3-5H3
InChIKeyRRIXMDDCPQUWIO-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.75
Rot. Bonds7

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

bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10833168) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10833168
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1sccc1C
InChIInChI=1S/C20H23NO4S/c1-6-9-24-19(22)15-13(4)21-14(5)16(20(23)25-10-7-2)17(15)18-12(3)8-11-26-18/h6-8,11,17,21H,1-2,9-10H2,3-5H3
InChIKeyRRIXMDDCPQUWIO-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.75
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-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10833168) is bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1sccc1C.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RRIXMDDCPQUWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-6-9-24-19(22)15-13(4)21-14(5)16(20(23)25-10-7-2)17(15)18-12(3)8-11-26-18/h6-8,11,17,21H,1-2,9-10H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 373.47 g/mol, XLogP of 3.75, 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-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10833168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).