propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate

C17H17BrN2O3S — CID 56550977

IUPACpropan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3S/c1-11(2)23-15(21)10-20-16(22)14-4-3-9-19-17(14)24-13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyJEXTYTMTIACMEB-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.68
Rot. Bonds6

About propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate

propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate (PubChem CID 56550977) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
PubChem CID56550977
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Namepropan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1cccnc1Sc1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3S/c1-11(2)23-15(21)10-20-16(22)14-4-3-9-19-17(14)24-13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyJEXTYTMTIACMEB-UHFFFAOYSA-N
XLogP3.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 37423254
2-(4-bromophenyl)sulfanyl-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 55330294
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859
2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 55720549
ethyl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333477

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate (CID 56550977) is propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1cccnc1Sc1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate?
The InChIKey is JEXTYTMTIACMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-11(2)23-15(21)10-20-16(22)14-4-3-9-19-17(14)24-13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate?
propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate has a molecular weight of 409.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 56550977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).