2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C19H15ClN4O3S — CID 57328933

IUPAC2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccnc2-c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O3S/c1-12-6-7-15(16(10-12)24(26)27)23-17(25)11-28-19-18(21-8-9-22-19)13-4-2-3-5-14(13)20/h2-10H,11H2,1H3,(H,23,25)
InChIKeyYUVQODABTLRKDC-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.74
Rot. Bonds6

About 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 57328933) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID57328933
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nccnc2-c2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O3S/c1-12-6-7-15(16(10-12)24(26)27)23-17(25)11-28-19-18(21-8-9-22-19)13-4-2-3-5-14(13)20/h2-10H,11H2,1H3,(H,23,25)
InChIKeyYUVQODABTLRKDC-UHFFFAOYSA-N
XLogP4.74
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 57328933) is 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nccnc2-c2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is YUVQODABTLRKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-12-6-7-15(16(10-12)24(26)27)23-17(25)11-28-19-18(21-8-9-22-19)13-4-2-3-5-14(13)20/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of 2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 414.87 g/mol, XLogP of 4.74, 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-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 57328933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).