ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate

C17H15BrN2O2S — CID 10023329

IUPACethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C17H15BrN2O2S/c1-3-22-16(21)10-23-17-15(9-19)14(8-11(2)20-17)12-4-6-13(18)7-5-12/h4-8H,3,10H2,1-2H3
InChIKeyCSOCDUITTZHRQJ-UHFFFAOYSA-N
MW391.29 g/mol
LogP4.35
Rot. Bonds5

About ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate (PubChem CID 10023329) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
PubChem CID10023329
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Nameethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C17H15BrN2O2S/c1-3-22-16(21)10-23-17-15(9-19)14(8-11(2)20-17)12-4-6-13(18)7-5-12/h4-8H,3,10H2,1-2H3
InChIKeyCSOCDUITTZHRQJ-UHFFFAOYSA-N
XLogP4.35
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
CID 23875375
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
6-(4-bromophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3613815
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 23249049
4-(4-bromophenyl)-2-chloro-6-methylpyridine-3-carbonitrile
CID 82094973
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile
CID 14247363
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-tert-butyl-4-phenylpyridine-3-carbonitrile
CID 3769407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate (CID 10023329) is ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(C)cc(-c2ccc(Br)cc2)c1C#N.
What is the InChIKey of ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate?
The InChIKey is CSOCDUITTZHRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-3-22-16(21)10-23-17-15(9-19)14(8-11(2)20-17)12-4-6-13(18)7-5-12/h4-8H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate has a molecular weight of 391.29 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 10023329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).