2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

C20H18N3O5S- — CID 5054250

IUPAC2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1SC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1=O
InChIInChI=1S/C20H19N3O5S/c24-17-12-16(29-18-15(20(26)27)2-1-7-21-18)19(25)23(17)14-5-3-13(4-6-14)22-8-10-28-11-9-22/h1-7,16H,8-12H2,(H,26,27)/p-1
InChIKeyINMMAGGRCJKHTO-UHFFFAOYSA-M
MW412.45 g/mol
LogP0.71
Rot. Bonds5

About 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate

2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (PubChem CID 5054250) has the molecular formula C20H18N3O5S- and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
PubChem CID5054250
Molecular FormulaC20H18N3O5S-
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1SC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1=O
InChIInChI=1S/C20H19N3O5S/c24-17-12-16(29-18-15(20(26)27)2-1-7-21-18)19(25)23(17)14-5-3-13(4-6-14)22-8-10-28-11-9-22/h1-7,16H,8-12H2,(H,26,27)/p-1
InChIKeyINMMAGGRCJKHTO-UHFFFAOYSA-M
XLogP0.71
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
2-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 2242167
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038
2-[(3S)-1-(4-iodo-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 7902598
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 3502219
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate (CID 5054250) is 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is O=C([O-])c1cccnc1SC1CC(=O)N(c2ccc(N3CCOCC3)cc2)C1=O.
What is the InChIKey of 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
The InChIKey is INMMAGGRCJKHTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O5S/c24-17-12-16(29-18-15(20(26)27)2-1-7-21-18)19(25)23(17)14-5-3-13(4-6-14)22-8-10-28-11-9-22/h1-7,16H,8-12H2,(H,26,27)/p-1.
What are the key properties of 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate?
2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 5054250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).