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

C22H25NO6S2 — CID 46227419

IUPACbis(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=C)C1c1sccc1SCC(=O)OC
InChIInChI=1S/C22H25NO6S2/c1-6-9-28-21(25)17-13(3)23-14(4)18(22(26)29-10-7-2)19(17)20-15(8-11-30-20)31-12-16(24)27-5/h6-8,11,19,23H,1-2,9-10,12H2,3-5H3
InChIKeyDTNMUOXAPMXVHZ-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.71
Rot. Bonds10

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

bis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227419) has the molecular formula C22H25NO6S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227419
Molecular FormulaC22H25NO6S2
Molecular Weight463.58 g/mol
Exact Mass463.11
IUPAC Namebis(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=C)C1c1sccc1SCC(=O)OC
InChIInChI=1S/C22H25NO6S2/c1-6-9-28-21(25)17-13(3)23-14(4)18(22(26)29-10-7-2)19(17)20-15(8-11-30-20)31-12-16(24)27-5/h6-8,11,19,23H,1-2,9-10,12H2,3-5H3
InChIKeyDTNMUOXAPMXVHZ-UHFFFAOYSA-N
XLogP3.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.71
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 bis(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 bis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227419) is bis(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 bis(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 bis(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=C)C1c1sccc1SCC(=O)OC.
What is the InChIKey of bis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DTNMUOXAPMXVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S2/c1-6-9-28-21(25)17-13(3)23-14(4)18(22(26)29-10-7-2)19(17)20-15(8-11-30-20)31-12-16(24)27-5/h6-8,11,19,23H,1-2,9-10,12H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 4-[3-(2-methoxy-2-oxoethyl)sulfanylthiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(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 463.58 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 46227419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).