2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C18H15NO5S — CID 983073

IUPAC2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOc1ccccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyDTHHLIHNAMJJEY-OAHLLOKOSA-N
MW357.39 g/mol
LogP2.82
Rot. Bonds5

About 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 983073) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID983073
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCOc1ccccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyDTHHLIHNAMJJEY-OAHLLOKOSA-N
XLogP2.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
N-(2-methoxyphenyl)-2-(methylthio)benzamide
CID 313103
4-{[2-(2-ethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]sulfonyl}benzoic acid
CID 1231008
Methyl2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]benzoate
CID 4133271
2-[2-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 16323679
2-[2-[4-(2-Ethoxyphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 17393209
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330843
[2-(2-Ethoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330866
2-Hydroxy-N,N,N-trimethylethanaminium 4-((2-((2-Methoxyphenyl)carbamoyl)phenyl)thio)benzoate
CID 71461258
Methyl 3-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 90676014
2-{[1-(2-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2884187

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 983073) is 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is COc1ccccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is DTHHLIHNAMJJEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 357.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 983073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).