2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

C26H22N2O6S — CID 99128945

IUPAC2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-2-34-18-11-9-17(10-12-18)28-23(29)15-22(25(28)31)35-19-13-7-16(8-14-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-14,22H,2,15H2,1H3,(H,27,30)(H,32,33)/t22-/m0/s1
InChIKeyWIQFQLURZJSFLS-QFIPXVFZSA-N
MW490.54 g/mol
LogP4.46
Rot. Bonds8

About 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 99128945) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID99128945
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-2-34-18-11-9-17(10-12-18)28-23(29)15-22(25(28)31)35-19-13-7-16(8-14-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-14,22H,2,15H2,1H3,(H,27,30)(H,32,33)/t22-/m0/s1
InChIKeyWIQFQLURZJSFLS-QFIPXVFZSA-N
XLogP4.46
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99122418
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
CID 23101843
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173135

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 99128945) is 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is WIQFQLURZJSFLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-2-34-18-11-9-17(10-12-18)28-23(29)15-22(25(28)31)35-19-13-7-16(8-14-19)27-24(30)20-5-3-4-6-21(20)26(32)33/h3-14,22H,2,15H2,1H3,(H,27,30)(H,32,33)/t22-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 490.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 99128945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).