(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

C19H15BrN2O2S — CID 16619608

IUPAC(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C19H15BrN2O2S/c1-13-8-15(20)5-6-18(13)25-12-19(23)24-11-14-10-22-7-3-2-4-17(22)16(14)9-21/h2-8,10H,11-12H2,1H3
InChIKeyZRYQRUXBGMDCAP-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.72
Rot. Bonds5

About (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate

(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 16619608) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID16619608
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C19H15BrN2O2S/c1-13-8-15(20)5-6-18(13)25-12-19(23)24-11-14-10-22-7-3-2-4-17(22)16(14)9-21/h2-8,10H,11-12H2,1H3
InChIKeyZRYQRUXBGMDCAP-UHFFFAOYSA-N
XLogP4.72
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl 2-(4-bromophenoxy)acetate
CID 16619726
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 16582195
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
(1-cyanoindolizin-2-yl)methyl 2-(2,4-dichlorophenyl)acetate
CID 16619565
(1-cyanoindolizin-2-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18279213
(1-cyanoindolizin-2-yl)methyl 2-(4-benzoylphenoxy)acetate
CID 16582227
2-[(4-bromo-2-chlorophenoxy)methyl]indolizine-1-carbonitrile
CID 16582219
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(1-cyanoindolizin-2-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55512414
(2-cyanophenyl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7505811
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
(1-cyanoindolizin-2-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16616466

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 16619608) is (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCc1cn2ccccc2c1C#N.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is ZRYQRUXBGMDCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-13-8-15(20)5-6-18(13)25-12-19(23)24-11-14-10-22-7-3-2-4-17(22)16(14)9-21/h2-8,10H,11-12H2,1H3.
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate?
(1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 415.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 16619608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).