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

C19H23NO4S — CID 46227426

IUPAC3-O-ethyl 5-O-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)C1c1sccc1C
InChIInChI=1S/C19H23NO4S/c1-6-9-24-19(22)15-13(5)20-12(4)14(18(21)23-7-2)16(15)17-11(3)8-10-25-17/h6,8,10,16,20H,1,7,9H2,2-5H3
InChIKeyBRFYXZLTDNTAOY-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.58
Rot. Bonds6

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

3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227426) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227426
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name3-O-ethyl 5-O-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)C1c1sccc1C
InChIInChI=1S/C19H23NO4S/c1-6-9-24-19(22)15-13(5)20-12(4)14(18(21)23-7-2)16(15)17-11(3)8-10-25-17/h6,8,10,16,20H,1,7,9H2,2-5H3
InChIKeyBRFYXZLTDNTAOY-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.58
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 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227426) is 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-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)C1c1sccc1C.
What is the InChIKey of 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BRFYXZLTDNTAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-6-9-24-19(22)15-13(5)20-12(4)14(18(21)23-7-2)16(15)17-11(3)8-10-25-17/h6,8,10,16,20H,1,7,9H2,2-5H3.
What are the key properties of 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 361.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).