2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid

C14H16N2O6S — CID 119248742

IUPAC2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(CC(=O)O)C2)c1
InChIInChI=1S/C14H16N2O6S/c1-23-10-2-3-12(16(20)21)11(7-10)14(19)15-4-5-22-9(8-15)6-13(17)18/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)
InChIKeyGMZFGLNTBILJEI-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.63
Rot. Bonds5

About 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid

2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid (PubChem CID 119248742) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
PubChem CID119248742
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(CC(=O)O)C2)c1
InChIInChI=1S/C14H16N2O6S/c1-23-10-2-3-12(16(20)21)11(7-10)14(19)15-4-5-22-9(8-15)6-13(17)18/h2-3,7,9H,4-6,8H2,1H3,(H,17,18)
InChIKeyGMZFGLNTBILJEI-UHFFFAOYSA-N
XLogP1.63
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.63
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

4-(5-methylsulfanyl-2-nitrobenzoyl)morpholine-2-carboxylic acid
CID 119239841
2-[4-(2-chloro-5-methylsulfanylbenzoyl)morpholin-2-yl]acetic acid
CID 66420368
2-[4-(2-nitrobenzoyl)morpholin-2-yl]acetic acid
CID 66421162
(5-methylsulfanyl-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 134040047
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
[(3R)-3-aminopyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119411515
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119540620
2-[4-(3-ethyl-1-methylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 102810250
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methylsulfanyl-2-nitrophenyl)methanone;hydrochloride
CID 119637375
2-[4-(2,5-dihydroxybenzoyl)morpholin-2-yl]acetic acid
CID 107721729
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 120750272

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid (CID 119248742) is 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid is CSc1ccc([N+](=O)[O-])c(C(=O)N2CCOC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid?
The InChIKey is GMZFGLNTBILJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-23-10-2-3-12(16(20)21)11(7-10)14(19)15-4-5-22-9(8-15)6-13(17)18/h2-3,7,9H,4-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid?
2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid has a molecular weight of 340.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylsulfanyl-2-nitrobenzoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).