2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

C23H23NO5S — CID 18533132

IUPAC2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(SCC(CCCN2C(=O)CCC2=O)C(=O)O)cc1
InChIInChI=1S/C23H23NO5S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-30-19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29)
InChIKeyITBWIDRGQLKOEG-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.64
Rot. Bonds10

About 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (PubChem CID 18533132) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
PubChem CID18533132
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(SCC(CCCN2C(=O)CCC2=O)C(=O)O)cc1
InChIInChI=1S/C23H23NO5S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-30-19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29)
InChIKeyITBWIDRGQLKOEG-UHFFFAOYSA-N
XLogP3.64
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (CID 18533132) is 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is O=C(c1ccccc1)c1ccc(SCC(CCCN2C(=O)CCC2=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is ITBWIDRGQLKOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-30-19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29).
What are the key properties of 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 425.51 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 18533132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).