3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one

C29H29NOS — CID 134999218

IUPAC3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one
SMILESCC(C)N1C(=O)C(/C=C\SCc2ccccc2)(Cc2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C29H29NOS/c1-23(2)30-27(26-16-10-5-11-17-26)21-29(28(30)31,20-24-12-6-3-7-13-24)18-19-32-22-25-14-8-4-9-15-25/h3-19,21,23H,20,22H2,1-2H3/b19-18-
InChIKeyKCIRDJNDJIZPSC-HNENSFHCSA-N
MW439.62 g/mol
LogP6.95
Rot. Bonds8

About 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one

3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one (PubChem CID 134999218) has the molecular formula C29H29NOS and a molecular weight of 439.62 g/mol. Its IUPAC name is 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one.

Molecular Properties

Compound Name3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one
PubChem CID134999218
Molecular FormulaC29H29NOS
Molecular Weight439.62 g/mol
Exact Mass439.20
IUPAC Name3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one
SMILESCC(C)N1C(=O)C(/C=C\SCc2ccccc2)(Cc2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C29H29NOS/c1-23(2)30-27(26-16-10-5-11-17-26)21-29(28(30)31,20-24-12-6-3-7-13-24)18-19-32-22-25-14-8-4-9-15-25/h3-19,21,23H,20,22H2,1-2H3/b19-18-
InChIKeyKCIRDJNDJIZPSC-HNENSFHCSA-N
XLogP6.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67105018
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CID 175420127
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one?
The IUPAC name of 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one (CID 134999218) is 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one.
What is the SMILES notation for 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one?
The canonical SMILES for 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one is CC(C)N1C(=O)C(/C=C\SCc2ccccc2)(Cc2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one?
The InChIKey is KCIRDJNDJIZPSC-HNENSFHCSA-N. The full InChI is InChI=1S/C29H29NOS/c1-23(2)30-27(26-16-10-5-11-17-26)21-29(28(30)31,20-24-12-6-3-7-13-24)18-19-32-22-25-14-8-4-9-15-25/h3-19,21,23H,20,22H2,1-2H3/b19-18-.
What are the key properties of 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one?
3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one has a molecular weight of 439.62 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[(Z)-2-benzylsulfanylethenyl]-5-phenyl-1-propan-2-ylpyrrol-2-one is sourced from PubChem (CID 134999218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).