ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile

C22H30N2OS — CID 153386587

IUPACethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
SMILESCC.CCC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C20H24N2OS.C2H6/c1-4-20(23)19-13-18(7-5-6-12-24-3)22(15(19)2)17-10-8-16(14-21)9-11-17;1-2/h8-11,13H,4-7,12H2,1-3H3;1-2H3
InChIKeyQEGOYQPYWBFZOH-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.96
Rot. Bonds8

About ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile

ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile (PubChem CID 153386587) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
PubChem CID153386587
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Nameethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile
SMILESCC.CCC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C20H24N2OS.C2H6/c1-4-20(23)19-13-18(7-5-6-12-24-3)22(15(19)2)17-10-8-16(14-21)9-11-17;1-2/h8-11,13H,4-7,12H2,1-3H3;1-2H3
InChIKeyQEGOYQPYWBFZOH-UHFFFAOYSA-N
XLogP5.96
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile?
The IUPAC name of ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile (CID 153386587) is ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile?
The canonical SMILES for ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile is CC.CCC(=O)c1cc(CCCCSC)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile?
The InChIKey is QEGOYQPYWBFZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2H6/c1-4-20(23)19-13-18(7-5-6-12-24-3)22(15(19)2)17-10-8-16(14-21)9-11-17;1-2/h8-11,13H,4-7,12H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile?
ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile has a molecular weight of 370.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-methyl-5-(4-methylsulfanylbutyl)-3-propanoylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).