dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

C18H20N2O4S — CID 10689875

IUPACdimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC/N=C/C1=C(C(=O)OC)C(c2cccs2)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C18H20N2O4S/c1-5-8-19-10-12-15(18(22)24-4)16(13-7-6-9-25-13)14(11(2)20-12)17(21)23-3/h5-7,9-10,16,20H,1,8H2,2-4H3/b19-10+
InChIKeyXMZUCXAACNMWRN-VXLYETTFSA-N
MW360.44 g/mol
LogP2.57
Rot. Bonds6

About dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10689875) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10689875
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namedimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC/N=C/C1=C(C(=O)OC)C(c2cccs2)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C18H20N2O4S/c1-5-8-19-10-12-15(18(22)24-4)16(13-7-6-9-25-13)14(11(2)20-12)17(21)23-3/h5-7,9-10,16,20H,1,8H2,2-4H3/b19-10+
InChIKeyXMZUCXAACNMWRN-VXLYETTFSA-N
XLogP2.57
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10689875) is dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is C=CC/N=C/C1=C(C(=O)OC)C(c2cccs2)C(C(=O)OC)=C(C)N1.
What is the InChIKey of dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XMZUCXAACNMWRN-VXLYETTFSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-5-8-19-10-12-15(18(22)24-4)16(13-7-6-9-25-13)14(11(2)20-12)17(21)23-3/h5-7,9-10,16,20H,1,8H2,2-4H3/b19-10+.
What are the key properties of dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).