2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

C17H12IN2O4S- — CID 7902598

IUPAC2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCc1cc(I)ccc1N1C(=O)C[C@H](Sc2ncccc2C(=O)[O-])C1=O
InChIInChI=1S/C17H13IN2O4S/c1-9-7-10(18)4-5-12(9)20-14(21)8-13(16(20)22)25-15-11(17(23)24)3-2-6-19-15/h2-7,13H,8H2,1H3,(H,23,24)/p-1/t13-/m0/s1
InChIKeyGGOVAEHKPDHPJL-ZDUSSCGKSA-M
MW467.26 g/mol
LogP1.78
Rot. Bonds4

About 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 7902598) has the molecular formula C17H12IN2O4S- and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID7902598
Molecular FormulaC17H12IN2O4S-
Molecular Weight467.26 g/mol
Exact Mass466.96
IUPAC Name2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESCc1cc(I)ccc1N1C(=O)C[C@H](Sc2ncccc2C(=O)[O-])C1=O
InChIInChI=1S/C17H13IN2O4S/c1-9-7-10(18)4-5-12(9)20-14(21)8-13(16(20)22)25-15-11(17(23)24)3-2-6-19-15/h2-7,13H,8H2,1H3,(H,23,24)/p-1/t13-/m0/s1
InChIKeyGGOVAEHKPDHPJL-ZDUSSCGKSA-M
XLogP1.78
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[(3R)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7902601
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 5054250
2-(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 3387192
2-[(3R)-1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7112155
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469384
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 7902598) is 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is Cc1cc(I)ccc1N1C(=O)C[C@H](Sc2ncccc2C(=O)[O-])C1=O.
What is the InChIKey of 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is GGOVAEHKPDHPJL-ZDUSSCGKSA-M. The full InChI is InChI=1S/C17H13IN2O4S/c1-9-7-10(18)4-5-12(9)20-14(21)8-13(16(20)22)25-15-11(17(23)24)3-2-6-19-15/h2-7,13H,8H2,1H3,(H,23,24)/p-1/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 467.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7902598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).