2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one

C28H29NOS — CID 10502617

IUPAC2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one
SMILESCC1C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1
InChIInChI=1S/C28H29NOS/c1-22-26(23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)28(30)29(22)20-12-5-13-21-31-25-18-10-4-11-19-25/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3
InChIKeyWARBDSYKFHHGAJ-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.79
Rot. Bonds9

About 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one

2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one (PubChem CID 10502617) has the molecular formula C28H29NOS and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one
PubChem CID10502617
Molecular FormulaC28H29NOS
Molecular Weight427.61 g/mol
Exact Mass427.20
IUPAC Name2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one
SMILESCC1C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1
InChIInChI=1S/C28H29NOS/c1-22-26(23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)28(30)29(22)20-12-5-13-21-31-25-18-10-4-11-19-25/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3
InChIKeyWARBDSYKFHHGAJ-UHFFFAOYSA-N
XLogP6.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
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(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
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6-(4-fluorophenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291037
6-(3,4-dimethylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one?
The IUPAC name of 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one (CID 10502617) is 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one is CC1C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1.
What is the InChIKey of 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one?
The InChIKey is WARBDSYKFHHGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NOS/c1-22-26(23-14-6-2-7-15-23)27(24-16-8-3-9-17-24)28(30)29(22)20-12-5-13-21-31-25-18-10-4-11-19-25/h2-4,6-11,14-19,22H,5,12-13,20-21H2,1H3.
What are the key properties of 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one?
2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one has a molecular weight of 427.61 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one is sourced from PubChem (CID 10502617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).