N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide

C17H13N3O3S — CID 51160095

IUPACN-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])c3cnccc23)cc1
InChIInChI=1S/C17H13N3O3S/c1-11(21)19-12-2-4-13(5-3-12)24-17-7-6-16(20(22)23)15-10-18-9-8-14(15)17/h2-10H,1H3,(H,19,21)
InChIKeyKSCRNGWJTNFYKJ-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.25
Rot. Bonds4

About N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide

N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide (PubChem CID 51160095) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
PubChem CID51160095
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])c3cnccc23)cc1
InChIInChI=1S/C17H13N3O3S/c1-11(21)19-12-2-4-13(5-3-12)24-17-7-6-16(20(22)23)15-10-18-9-8-14(15)17/h2-10H,1H3,(H,19,21)
InChIKeyKSCRNGWJTNFYKJ-UHFFFAOYSA-N
XLogP4.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide?
The IUPAC name of N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide (CID 51160095) is N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])c3cnccc23)cc1.
What is the InChIKey of N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide?
The InChIKey is KSCRNGWJTNFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-11(21)19-12-2-4-13(5-3-12)24-17-7-6-16(20(22)23)15-10-18-9-8-14(15)17/h2-10H,1H3,(H,19,21).
What are the key properties of N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide?
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide has a molecular weight of 339.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide is sourced from PubChem (CID 51160095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).