4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C23H18N2O5S — CID 2849862

IUPAC4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H18N2O5S/c26-20(24-17-8-5-14-3-1-2-4-16(14)11-17)13-31-19-12-21(27)25(22(19)28)18-9-6-15(7-10-18)23(29)30/h1-11,19H,12-13H2,(H,24,26)(H,29,30)
InChIKeyDXHRMYFWXHMXON-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.54
Rot. Bonds6

About 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 2849862) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID2849862
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C23H18N2O5S/c26-20(24-17-8-5-14-3-1-2-4-16(14)11-17)13-31-19-12-21(27)25(22(19)28)18-9-6-15(7-10-18)23(29)30/h1-11,19H,12-13H2,(H,24,26)(H,29,30)
InChIKeyDXHRMYFWXHMXON-UHFFFAOYSA-N
XLogP3.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 2849862) is 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(CSC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is DXHRMYFWXHMXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-20(24-17-8-5-14-3-1-2-4-16(14)11-17)13-31-19-12-21(27)25(22(19)28)18-9-6-15(7-10-18)23(29)30/h1-11,19H,12-13H2,(H,24,26)(H,29,30).
What are the key properties of 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 434.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2849862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).