diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H21N2O6S- — CID 21140847

IUPACdiethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(N([O-])O)s1
InChIInChI=1S/C17H21N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,18,22H,5-6H2,1-4H3/q-1
InChIKeyGXKXOMMYTOAITQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.80
Rot. Bonds6

About diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21140847) has the molecular formula C17H21N2O6S- and a molecular weight of 381.43 g/mol. Its IUPAC name is diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID21140847
Molecular FormulaC17H21N2O6S-
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Namediethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(N([O-])O)s1
InChIInChI=1S/C17H21N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,18,22H,5-6H2,1-4H3/q-1
InChIKeyGXKXOMMYTOAITQ-UHFFFAOYSA-N
XLogP2.80
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 21140847) is diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(N([O-])O)s1.
What is the InChIKey of diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GXKXOMMYTOAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O6S/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,18,22H,5-6H2,1-4H3/q-1.
What are the key properties of diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21140847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).