N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C17H16BrN3O2S2 — CID 24548887

IUPACN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccc(Br)s1
InChIInChI=1S/C17H16BrN3O2S2/c18-15-6-5-11(25-15)10-24-8-7-19-16(22)9-14-12-3-1-2-4-13(12)17(23)21-20-14/h1-6H,7-10H2,(H,19,22)(H,21,23)
InChIKeyQJDXTIGWGIJSHH-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.34
Rot. Bonds7

About N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 24548887) has the molecular formula C17H16BrN3O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID24548887
Molecular FormulaC17H16BrN3O2S2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC NameN-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccc(Br)s1
InChIInChI=1S/C17H16BrN3O2S2/c18-15-6-5-11(25-15)10-24-8-7-19-16(22)9-14-12-3-1-2-4-13(12)17(23)21-20-14/h1-6H,7-10H2,(H,19,22)(H,21,23)
InChIKeyQJDXTIGWGIJSHH-UHFFFAOYSA-N
XLogP3.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 24548887) is N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)NCCSCc1ccc(Br)s1.
What is the InChIKey of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is QJDXTIGWGIJSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S2/c18-15-6-5-11(25-15)10-24-8-7-19-16(22)9-14-12-3-1-2-4-13(12)17(23)21-20-14/h1-6H,7-10H2,(H,19,22)(H,21,23).
What are the key properties of N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 438.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 24548887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).