ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C19H17FN2O4S — CID 141250687

IUPACethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cccs2)=C([N+](=O)[O-])C1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(23)15-11(2)21-17(14-5-4-10-27-14)18(22(24)25)16(15)12-6-8-13(20)9-7-12/h4-10,16,21H,3H2,1-2H3
InChIKeyYYJQWZNPBHZPJH-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.06
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 141250687) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID141250687
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2cccs2)=C([N+](=O)[O-])C1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4S/c1-3-26-19(23)15-11(2)21-17(14-5-4-10-27-14)18(22(24)25)16(15)12-6-8-13(20)9-7-12/h4-10,16,21H,3H2,1-2H3
InChIKeyYYJQWZNPBHZPJH-UHFFFAOYSA-N
XLogP4.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 29093597
ethyl 4-methyl-2-oxo-6-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3613421
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
ethyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880680
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1350520
[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 171904983
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 141250687) is ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(c2cccs2)=C([N+](=O)[O-])C1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is YYJQWZNPBHZPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-3-26-19(23)15-11(2)21-17(14-5-4-10-27-14)18(22(24)25)16(15)12-6-8-13(20)9-7-12/h4-10,16,21H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 141250687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).