4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid

C12H13N3O6S — CID 141273932

IUPAC4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCOC(=O)c1cnc(N2CCSCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6S/c1-21-12(18)7-4-8(15(19)20)10(13-5-7)14-2-3-22-6-9(14)11(16)17/h4-5,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyZGEKKMFKRIQUTN-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.78
Rot. Bonds4

About 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid

4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid (PubChem CID 141273932) has the molecular formula C12H13N3O6S and a molecular weight of 327.32 g/mol. Its IUPAC name is 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
PubChem CID141273932
Molecular FormulaC12H13N3O6S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid
SMILESCOC(=O)c1cnc(N2CCSCC2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O6S/c1-21-12(18)7-4-8(15(19)20)10(13-5-7)14-2-3-22-6-9(14)11(16)17/h4-5,9H,2-3,6H2,1H3,(H,16,17)
InChIKeyZGEKKMFKRIQUTN-UHFFFAOYSA-N
XLogP0.78
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.78
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

methyl 6-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 58324504
methyl 6-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-5-nitropyridine-3-carboxylate
CID 166222078
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
methyl 6-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
CID 168693362
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylate
CID 168662345
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 6-(2-cyclopropylethynyl)-5-nitropyridine-3-carboxylate
CID 130268131
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 61230177
1-(5-chloro-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 15740880
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-nitropyridine-3-carboxylic acid
CID 81438713
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid (CID 141273932) is 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid is COC(=O)c1cnc(N2CCSCC2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ZGEKKMFKRIQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S/c1-21-12(18)7-4-8(15(19)20)10(13-5-7)14-2-3-22-6-9(14)11(16)17/h4-5,9H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid?
4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxycarbonyl-3-nitro-2-pyridinyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 141273932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).