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

C25H25NO4S — CID 46227530

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cc(-c2ccccc2)cs1
InChIInChI=1S/C25H25NO4S/c1-5-12-29-24(27)21-16(3)26-17(4)22(25(28)30-13-6-2)23(21)20-14-19(15-31-20)18-10-8-7-9-11-18/h5-11,14-15,23,26H,1-2,12-13H2,3-4H3
InChIKeyCYRRBQKCXWDLQE-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.11
Rot. Bonds8

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

bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227530) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227530
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cc(-c2ccccc2)cs1
InChIInChI=1S/C25H25NO4S/c1-5-12-29-24(27)21-16(3)26-17(4)22(25(28)30-13-6-2)23(21)20-14-19(15-31-20)18-10-8-7-9-11-18/h5-11,14-15,23,26H,1-2,12-13H2,3-4H3
InChIKeyCYRRBQKCXWDLQE-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.11
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-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227530) is bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cc(-c2ccccc2)cs1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CYRRBQKCXWDLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-5-12-29-24(27)21-16(3)26-17(4)22(25(28)30-13-6-2)23(21)20-14-19(15-31-20)18-10-8-7-9-11-18/h5-11,14-15,23,26H,1-2,12-13H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 435.55 g/mol, XLogP of 5.11, 8 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-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).