7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C20H26ClNO3S — CID 147986098

IUPAC7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/SCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClNO3S/c21-17-7-5-6-16(14-17)15-26-13-11-18-9-10-19(23)22(18)12-4-2-1-3-8-20(24)25/h5-7,11,13-14,18H,1-4,8-10,12,15H2,(H,24,25)/b13-11+
InChIKeyIUDVKBZFSAMHJY-ACCUITESSA-N
MW395.95 g/mol
LogP5.11
Rot. Bonds11

About 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 147986098) has the molecular formula C20H26ClNO3S and a molecular weight of 395.95 g/mol. Its IUPAC name is 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID147986098
Molecular FormulaC20H26ClNO3S
Molecular Weight395.95 g/mol
Exact Mass395.13
IUPAC Name7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC1/C=C/SCc1cccc(Cl)c1
InChIInChI=1S/C20H26ClNO3S/c21-17-7-5-6-16(14-17)15-26-13-11-18-9-10-19(23)22(18)12-4-2-1-3-8-20(24)25/h5-7,11,13-14,18H,1-4,8-10,12,15H2,(H,24,25)/b13-11+
InChIKeyIUDVKBZFSAMHJY-ACCUITESSA-N
XLogP5.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.95
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
7-[(2R)-2-[(E,3R)-3-(3-chlorophenyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10134349
2-[4-[2-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-5-oxopyrrolidin-1-yl]butoxy]acetic acid
CID 22720067
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91564388
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(3-hydroxyphenyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10114921
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
7-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11259326
7-[(2S)-2-[(E)-4-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10237097
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10183380
7-[(2R)-2-ethenyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 167175811
7-[(6R)-2-oxo-6-(3-oxo-4-phenylbut-1-enyl)piperidin-1-yl]heptanoic acid
CID 162286159

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 147986098) is 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1/C=C/SCc1cccc(Cl)c1.
What is the InChIKey of 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is IUDVKBZFSAMHJY-ACCUITESSA-N. The full InChI is InChI=1S/C20H26ClNO3S/c21-17-7-5-6-16(14-17)15-26-13-11-18-9-10-19(23)22(18)12-4-2-1-3-8-20(24)25/h5-7,11,13-14,18H,1-4,8-10,12,15H2,(H,24,25)/b13-11+.
What are the key properties of 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 395.95 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-2-[(3-chlorophenyl)methylsulfanyl]ethenyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 147986098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).