2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C18H13INO4S- — CID 7902601

IUPAC2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESCc1cc(I)ccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C18H14INO4S/c1-10-8-11(19)6-7-13(10)20-16(21)9-15(17(20)22)25-14-5-3-2-4-12(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m1/s1
InChIKeyCMSXVEDJDZCPSR-OAHLLOKOSA-M
MW466.28 g/mol
LogP2.39
Rot. Bonds4

About 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 7902601) has the molecular formula C18H13INO4S- and a molecular weight of 466.28 g/mol. Its IUPAC name is 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID7902601
Molecular FormulaC18H13INO4S-
Molecular Weight466.28 g/mol
Exact Mass465.96
IUPAC Name2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESCc1cc(I)ccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O
InChIInChI=1S/C18H14INO4S/c1-10-8-11(19)6-7-13(10)20-16(21)9-15(17(20)22)25-14-5-3-2-4-12(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m1/s1
InChIKeyCMSXVEDJDZCPSR-OAHLLOKOSA-M
XLogP2.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7902598
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
2-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 2234321
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylbenzoate
CID 6922257
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
1-(2-acetylphenyl)-3-(2-aminophenyl)sulfanylpyrrolidine-2,5-dione
CID 2732593
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[(3R)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2242141

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 7902601) is 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is Cc1cc(I)ccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)[O-])C1=O.
What is the InChIKey of 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is CMSXVEDJDZCPSR-OAHLLOKOSA-M. The full InChI is InChI=1S/C18H14INO4S/c1-10-8-11(19)6-7-13(10)20-16(21)9-15(17(20)22)25-14-5-3-2-4-12(14)18(23)24/h2-8,15H,9H2,1H3,(H,23,24)/p-1/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 466.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 7902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).