ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate

C14H12BrNO2S — CID 169336860

IUPACethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrNO2S/c1-2-18-14(17)10-7-8-16-13(9-10)19-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3
InChIKeyISSWHRVIDWNHAA-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.17
Rot. Bonds4

About ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate

ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate (PubChem CID 169336860) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
PubChem CID169336860
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Nameethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Sc2ccc(Br)cc2)c1
InChIInChI=1S/C14H12BrNO2S/c1-2-18-14(17)10-7-8-16-13(9-10)19-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3
InChIKeyISSWHRVIDWNHAA-UHFFFAOYSA-N
XLogP4.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107
ethyl 2-[3-[(2-cyanoacetyl)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168522046
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
diethyl 4-(4-bromophenyl)sulfanylbenzene-1,2-dicarboxylate
CID 91877564
ethyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]sulfanylpyridine-4-carboxylate
CID 169339605
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168563518
ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate (CID 169336860) is ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate is CCOC(=O)c1ccnc(Sc2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate?
The InChIKey is ISSWHRVIDWNHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c1-2-18-14(17)10-7-8-16-13(9-10)19-12-5-3-11(15)4-6-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate?
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate has a molecular weight of 338.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 169336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).