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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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).