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

C29H31NOS — CID 100993895

IUPAC2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one
SMILESCC(CCCSc1ccccc1)CN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1C
InChIInChI=1S/C29H31NOS/c1-22(13-12-20-32-26-18-10-5-11-19-26)21-30-23(2)27(24-14-6-3-7-15-24)28(29(30)31)25-16-8-4-9-17-25/h3-11,14-19,22-23H,12-13,20-21H2,1-2H3
InChIKeyICFCWNUBFGFFHY-UHFFFAOYSA-N
MW441.64 g/mol
LogP7.04
Rot. Bonds9

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

2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one (PubChem CID 100993895) has the molecular formula C29H31NOS and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one
PubChem CID100993895
Molecular FormulaC29H31NOS
Molecular Weight441.64 g/mol
Exact Mass441.21
IUPAC Name2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one
SMILESCC(CCCSc1ccccc1)CN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1C
InChIInChI=1S/C29H31NOS/c1-22(13-12-20-32-26-18-10-5-11-19-26)21-30-23(2)27(24-14-6-3-7-15-24)28(29(30)31)25-16-8-4-9-17-25/h3-11,14-19,22-23H,12-13,20-21H2,1-2H3
InChIKeyICFCWNUBFGFFHY-UHFFFAOYSA-N
XLogP7.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 57.04
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

N-benzhydryl-N-methyl-2-methylsulfanylbenzamide
CID 4783727
N-butyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2886275
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
N-ethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 4246167
N-butan-2-yl-2-phenyl-2-phenylsulfanylacetamide
CID 4518969
6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 10450498
(5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]azepan-2-one
CID 24789375
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
6-(4-fluoro-3-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291119
7-(4-methylsulfanylphenyl)-6-[4-(trifluoromethyl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291145
6,7-bis(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44291187

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one?
The IUPAC name of 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one (CID 100993895) is 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one?
The canonical SMILES for 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one is CC(CCCSc1ccccc1)CN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1C.
What is the InChIKey of 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one?
The InChIKey is ICFCWNUBFGFFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NOS/c1-22(13-12-20-32-26-18-10-5-11-19-26)21-30-23(2)27(24-14-6-3-7-15-24)28(29(30)31)25-16-8-4-9-17-25/h3-11,14-19,22-23H,12-13,20-21H2,1-2H3.
What are the key properties of 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one?
2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one has a molecular weight of 441.64 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-5-phenylsulfanylpentyl)-3,4-diphenyl-2H-pyrrol-5-one is sourced from PubChem (CID 100993895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).