N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide

C22H20N2O2S — CID 2205030

IUPACN-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)NCCSCc1ccccc1
InChIInChI=1S/C22H20N2O2S/c25-20(23-12-13-27-15-16-6-2-1-3-7-16)14-24-19-11-5-9-17-8-4-10-18(21(17)19)22(24)26/h1-11H,12-15H2,(H,23,25)
InChIKeyFUMDKYNJVYLBNI-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.85
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide

N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide (PubChem CID 2205030) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
PubChem CID2205030
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC NameN-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc3cccc1c23)NCCSCc1ccccc1
InChIInChI=1S/C22H20N2O2S/c25-20(23-12-13-27-15-16-6-2-1-3-7-16)14-24-19-11-5-9-17-8-4-10-18(21(17)19)22(24)26/h1-11H,12-15H2,(H,23,25)
InChIKeyFUMDKYNJVYLBNI-UHFFFAOYSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide (CID 2205030) is N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide is O=C(CN1C(=O)c2cccc3cccc1c23)NCCSCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
The InChIKey is FUMDKYNJVYLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-20(23-12-13-27-15-16-6-2-1-3-7-16)14-24-19-11-5-9-17-8-4-10-18(21(17)19)22(24)26/h1-11H,12-15H2,(H,23,25).
What are the key properties of N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide?
N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide has a molecular weight of 376.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-(2-oxobenzo[cd]indol-1-yl)acetamide is sourced from PubChem (CID 2205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).