3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one

C19H19NOS — CID 101087870

IUPAC3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
SMILESC[C@@H](c1ccccc1)N1CC(SCc2ccccc2)=CC1=O
InChIInChI=1S/C19H19NOS/c1-15(17-10-6-3-7-11-17)20-13-18(12-19(20)21)22-14-16-8-4-2-5-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1
InChIKeyZNTBDVBTBHTDLU-HNNXBMFYSA-N
MW309.43 g/mol
LogP4.41
Rot. Bonds5

About 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one

3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one (PubChem CID 101087870) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
PubChem CID101087870
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one
SMILESC[C@@H](c1ccccc1)N1CC(SCc2ccccc2)=CC1=O
InChIInChI=1S/C19H19NOS/c1-15(17-10-6-3-7-11-17)20-13-18(12-19(20)21)22-14-16-8-4-2-5-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1
InChIKeyZNTBDVBTBHTDLU-HNNXBMFYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminoethyl)-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 123767911
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclopropane-1-carboxylate
CID 22100570
1-[(1R)-1-phenylethyl]-3-[(1S)-1-phenylethyl]-2H-benzimidazole
CID 91030651
3,4-dimethyl-1-(1-phenylethyl)-2H-pyrrol-5-one
CID 20820546
ethyl 1-[5-oxo-1-(1-phenylethyl)-2H-pyrrol-3-yl]cyclobutane-1-carboxylate
CID 21260994
4-[(1S)-1-aminoethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118476453
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573
4-[(1S)-1-aminoethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 66713329
4-(1-aminoethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 54042387
3-benzylsulfanyl-1-methylpyrrole-2,5-dione
CID 14641704
(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
CID 11730822
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one (CID 101087870) is 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one is C[C@@H](c1ccccc1)N1CC(SCc2ccccc2)=CC1=O.
What is the InChIKey of 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one?
The InChIKey is ZNTBDVBTBHTDLU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-15(17-10-6-3-7-11-17)20-13-18(12-19(20)21)22-14-16-8-4-2-5-9-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one?
3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one has a molecular weight of 309.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(1S)-1-phenylethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 101087870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).