3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H25NO6S2 — CID 46227435

IUPAC3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1SCC(=O)OC
InChIInChI=1S/C21H25NO6S2/c1-6-9-28-21(25)17-13(4)22-12(3)16(20(24)27-7-2)18(17)19-14(8-10-29-19)30-11-15(23)26-5/h6,8,10,18,22H,1,7,9,11H2,2-5H3
InChIKeyPNKKXSXCGSWZNE-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.54
Rot. Bonds9

About 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227435) has the molecular formula C21H25NO6S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227435
Molecular FormulaC21H25NO6S2
Molecular Weight451.57 g/mol
Exact Mass451.11
IUPAC Name3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1SCC(=O)OC
InChIInChI=1S/C21H25NO6S2/c1-6-9-28-21(25)17-13(4)22-12(3)16(20(24)27-7-2)18(17)19-14(8-10-29-19)30-11-15(23)26-5/h6,8,10,18,22H,1,7,9,11H2,2-5H3
InChIKeyPNKKXSXCGSWZNE-UHFFFAOYSA-N
XLogP3.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227435) is 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1SCC(=O)OC.
What is the InChIKey of 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PNKKXSXCGSWZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S2/c1-6-9-28-21(25)17-13(4)22-12(3)16(20(24)27-7-2)18(17)19-14(8-10-29-19)30-11-15(23)26-5/h6,8,10,18,22H,1,7,9,11H2,2-5H3.
What are the key properties of 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-prop-2-enyl 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).