N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide

C14H13N3O4S — CID 5006648

IUPACN-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccn1
InChIInChI=1S/C14H13N3O4S/c1-21-12-6-5-10(17(19)20)8-11(12)16-13(18)9-22-14-4-2-3-7-15-14/h2-8H,9H2,1H3,(H,16,18)
InChIKeyRFBXMQVXXYWQOJ-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.73
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide

N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide (PubChem CID 5006648) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
PubChem CID5006648
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccn1
InChIInChI=1S/C14H13N3O4S/c1-21-12-6-5-10(17(19)20)8-11(12)16-13(18)9-22-14-4-2-3-7-15-14/h2-8H,9H2,1H3,(H,16,18)
InChIKeyRFBXMQVXXYWQOJ-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

N-(4-methoxy-2-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2839113
N-(2-methoxy-5-nitrophenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 3529020
N-(4-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 677656
2-methoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 792137
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 2342380
N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2391270
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2562806
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 3466269
N-(5-chloro-2-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2120529
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488
N-(2-methoxy-5-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2478959
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 3986424

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide (CID 5006648) is N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1ccccn1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is RFBXMQVXXYWQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-21-12-6-5-10(17(19)20)8-11(12)16-13(18)9-22-14-4-2-3-7-15-14/h2-8H,9H2,1H3,(H,16,18).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide?
N-(2-methoxy-5-nitrophenyl)-2-pyridin-2-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-(2-methoxy-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 5006648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).