dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C15H16N2O6S — CID 10473193

IUPACdimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(10-5-9(6-24-10)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3
InChIKeyXWZWJNIWALIGKG-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.24
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10473193) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10473193
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Namedimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(10-5-9(6-24-10)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3
InChIKeyXWZWJNIWALIGKG-UHFFFAOYSA-N
XLogP2.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,6-dimethyl-4-(5-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15225370
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1191975
dimethyl 2,6-dimethyl-4-(3-methyl-2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 118657460
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10473193) is dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])cs1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XWZWJNIWALIGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-7-11(14(18)22-3)13(10-5-9(6-24-10)17(20)21)12(8(2)16-7)15(19)23-4/h5-6,13,16H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 352.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(4-nitrothiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10473193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).