dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

C19H21NO5S2 — CID 51057606

IUPACdimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccs2)s1.O
InChIInChI=1S/C19H19NO4S2.H2O/c1-10-15(18(21)23-3)17(16(11(2)20-10)19(22)24-4)14-8-7-13(26-14)12-6-5-9-25-12;/h5-9,17,20H,1-4H3;1H2
InChIKeyDMKCEMIDDGOXSZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.23
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (PubChem CID 51057606) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
PubChem CID51057606
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Namedimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccs2)s1.O
InChIInChI=1S/C19H19NO4S2.H2O/c1-10-15(18(21)23-3)17(16(11(2)20-10)19(22)24-4)14-8-7-13(26-14)12-6-5-9-25-12;/h5-9,17,20H,1-4H3;1H2
InChIKeyDMKCEMIDDGOXSZ-UHFFFAOYSA-N
XLogP3.23
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate with MolForge

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Related Compounds

3,5-Diethyl 1,4-dihydro-2,6-dimethyl-4-(2-thienyl)-3,5-pyridinedicarboxylate
CID 211447
Diisopropyl 2,6-dimethyl-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1116476
3,5-Dimethyl 2,6-dimethyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 619188
Dimethyl 2,6-dimethyl-4-(3-ME-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 698099
Diethyl 2,6-dimethyl-4-(3-methyl-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 741915
Methyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2894685
Ethyl 2-methyl-5-oxo-4,7-di(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3146836
Bis(prop-2-enyl) 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10833168
3-O-ethyl 5-O-methyl 2-[2-(dimethylamino)ethoxymethyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13663161
2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 44407306
Dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46196559
3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227426

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (CID 51057606) is dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2cccs2)s1.O.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
The InChIKey is DMKCEMIDDGOXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S2.H2O/c1-10-15(18(21)23-3)17(16(11(2)20-10)19(22)24-4)14-8-7-13(26-14)12-6-5-9-25-12;/h5-9,17,20H,1-4H3;1H2.
What are the key properties of dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?
dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate has a molecular weight of 407.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is sourced from PubChem (CID 51057606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).