N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide

C17H11N5O3S — CID 5071488

IUPACN-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncc2ccccc12
InChIInChI=1S/C17H11N5O3S/c18-8-12-7-13(22(24)25)5-6-15(12)20-16(23)10-26-17-14-4-2-1-3-11(14)9-19-21-17/h1-7,9H,10H2,(H,20,23)
InChIKeySOOWDZGUFITOEI-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.14
Rot. Bonds5

About N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide

N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide (PubChem CID 5071488) has the molecular formula C17H11N5O3S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
PubChem CID5071488
Molecular FormulaC17H11N5O3S
Molecular Weight365.37 g/mol
Exact Mass365.06
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncc2ccccc12
InChIInChI=1S/C17H11N5O3S/c18-8-12-7-13(22(24)25)5-6-15(12)20-16(23)10-26-17-14-4-2-1-3-11(14)9-19-21-17/h1-7,9H,10H2,(H,20,23)
InChIKeySOOWDZGUFITOEI-UHFFFAOYSA-N
XLogP3.14
TPSA121.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 51112968
N-(3,4-dichlorophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 134025550
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3438366
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
N-(2-cyano-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4845723
N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23905828
N-benzyl-2-phthalazin-1-ylsulfanylacetamide
CID 6415882
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-4-nitrophenyl)acetamide
CID 4841760
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
N-(2-methylpropyl)-2-phthalazin-1-ylsulfanylacetamide
CID 47154239

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide (CID 5071488) is N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncc2ccccc12.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The InChIKey is SOOWDZGUFITOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3S/c18-8-12-7-13(22(24)25)5-6-15(12)20-16(23)10-26-17-14-4-2-1-3-11(14)9-19-21-17/h1-7,9H,10H2,(H,20,23).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide has a molecular weight of 365.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide is sourced from PubChem (CID 5071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).