2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C18H13ClN4O3S — CID 57328934

IUPAC2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN4O3S/c19-13-6-2-1-5-12(13)17-18(21-10-9-20-17)27-11-16(24)22-14-7-3-4-8-15(14)23(25)26/h1-10H,11H2,(H,22,24)
InChIKeyLGWSKWBXNPZMBE-UHFFFAOYSA-N
MW400.85 g/mol
LogP4.44
Rot. Bonds6

About 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 57328934) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID57328934
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccnc1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN4O3S/c19-13-6-2-1-5-12(13)17-18(21-10-9-20-17)27-11-16(24)22-14-7-3-4-8-15(14)23(25)26/h1-10H,11H2,(H,22,24)
InChIKeyLGWSKWBXNPZMBE-UHFFFAOYSA-N
XLogP4.44
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.44
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-Chloro-6-fluorobenzyl)thio]-3-nitropyridine
CID 2804824
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3563623
N-(2-chlorophenyl)-2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-acetamide
CID 57328866
N-(2-bromophenyl)-2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-acetamide
CID 57328867
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 57328869
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitro-phenyl)acetamide
CID 57328933
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-chloro-3-pyridyl)acetamide
CID 57328938
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 57328939
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-phenyl-acetamide
CID 57328870
2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 50991735
N-(3-chloro-4-fluorophenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2958871
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-(2-nitroanilino)propanamide
CID 40126992

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 57328934) is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nccnc1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is LGWSKWBXNPZMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-13-6-2-1-5-12(13)17-18(21-10-9-20-17)27-11-16(24)22-14-7-3-4-8-15(14)23(25)26/h1-10H,11H2,(H,22,24).
What are the key properties of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 400.85 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 57328934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).