4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid

C13H14N2O6S — CID 119239841

IUPAC4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O6S/c1-22-8-2-3-10(15(19)20)9(6-8)12(16)14-4-5-21-11(7-14)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyOJDQIBYWBSFVSY-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.24
Rot. Bonds4

About 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid

4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid (PubChem CID 119239841) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
PubChem CID119239841
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O6S/c1-22-8-2-3-10(15(19)20)9(6-8)12(16)14-4-5-21-11(7-14)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyOJDQIBYWBSFVSY-UHFFFAOYSA-N
XLogP1.24
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.24
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'}

Analyze 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 119248742
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272
(3aS,7aS)-2-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671
(2-methyl-5-methylsulfanylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42942154
4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 102810153

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid (CID 119239841) is 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(C(=O)O)C2)c1.
What is the InChIKey of 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid?
The InChIKey is OJDQIBYWBSFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-22-8-2-3-10(15(19)20)9(6-8)12(16)14-4-5-21-11(7-14)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid?
4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).