(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C23H21N3O3S — CID 16616439

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESN#Cc1c(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cn2ccccc12
InChIInChI=1S/C23H21N3O3S/c24-13-19-17(14-26-12-4-3-8-20(19)26)15-29-23(28)18-7-1-2-9-21(18)30-16-22(27)25-10-5-6-11-25/h1-4,7-9,12,14H,5-6,10-11,15-16H2
InChIKeyNHORZGIFMNOILH-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.88
Rot. Bonds6

About (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 16616439) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID16616439
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESN#Cc1c(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cn2ccccc12
InChIInChI=1S/C23H21N3O3S/c24-13-19-17(14-26-12-4-3-8-20(19)26)15-29-23(28)18-7-1-2-9-21(18)30-16-22(27)25-10-5-6-11-25/h1-4,7-9,12,14H,5-6,10-11,15-16H2
InChIKeyNHORZGIFMNOILH-UHFFFAOYSA-N
XLogP3.88
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
(1-cyanoindolizin-2-yl)methyl 2,3-dimethoxybenzoate
CID 16616910
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl pyridine-2-carboxylate
CID 18148882
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
(1-cyanoindolizin-2-yl)methyl 1-benzofuran-2-carboxylate
CID 16616468
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16624215
(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55492197
(5-nitrothiophen-3-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55817830
(1-cyanoindolizin-2-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 42936749

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 16616439) is (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is N#Cc1c(COC(=O)c2ccccc2SCC(=O)N2CCCC2)cn2ccccc12.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is NHORZGIFMNOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-13-19-17(14-26-12-4-3-8-20(19)26)15-29-23(28)18-7-1-2-9-21(18)30-16-22(27)25-10-5-6-11-25/h1-4,7-9,12,14H,5-6,10-11,15-16H2.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 419.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 16616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).