N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide

C14H13N3O4S — CID 2837465

IUPACN-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-21-10-2-3-12(13(8-10)17(19)20)16-14(18)9-22-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,18)
InChIKeyQOCBHZCDLGVRHX-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.73
Rot. Bonds6

About N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide

N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide (PubChem CID 2837465) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
PubChem CID2837465
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4S/c1-21-10-2-3-12(13(8-10)17(19)20)16-14(18)9-22-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,18)
InChIKeyQOCBHZCDLGVRHX-UHFFFAOYSA-N
XLogP2.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.73
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

2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785649
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 19581182
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7492264
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737673
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide (CID 2837465) is N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide is COc1ccc(NC(=O)CSc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is QOCBHZCDLGVRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-21-10-2-3-12(13(8-10)17(19)20)16-14(18)9-22-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,18).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide?
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 319.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 2837465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).