2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid

C12H12N2O4S — CID 23366792

IUPAC2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccsc2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C12H12N2O4S/c1-6-9(12(15)16)10(8-3-4-19-5-8)11(14(17)18)7(2)13-6/h3-5,10,13H,1-2H3,(H,15,16)
InChIKeyYGVARACAIGQDHT-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.30
Rot. Bonds3

About 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 23366792) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID23366792
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccsc2)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C12H12N2O4S/c1-6-9(12(15)16)10(8-3-4-19-5-8)11(14(17)18)7(2)13-6/h3-5,10,13H,1-2H3,(H,15,16)
InChIKeyYGVARACAIGQDHT-UHFFFAOYSA-N
XLogP2.30
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(3-chlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 18318293
(4S)-4-(2-iodophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 134099817
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 19796507
2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 19865443
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10614372
2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
molecular iodine;nitromethane;(4S)-2,5,6-trimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 158478897
4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 44543790
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19100057
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
2-bromoethyl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 5249959

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid (CID 23366792) is 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccsc2)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YGVARACAIGQDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6-9(12(15)16)10(8-3-4-19-5-8)11(14(17)18)7(2)13-6/h3-5,10,13H,1-2H3,(H,15,16).
What are the key properties of 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid?
2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-nitro-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 23366792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).