methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate

C13H19BrN2O2S — CID 64703168

IUPACmethyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CC(C)Sc1ncccc1Br)C(=O)OC
InChIInChI=1S/C13H19BrN2O2S/c1-9(8-13(2,15-3)12(17)18-4)19-11-10(14)6-5-7-16-11/h5-7,9,15H,8H2,1-4H3
InChIKeyKSVOKTMKRDZXBO-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate

methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (PubChem CID 64703168) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
PubChem CID64703168
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Namemethyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CC(C)Sc1ncccc1Br)C(=O)OC
InChIInChI=1S/C13H19BrN2O2S/c1-9(8-13(2,15-3)12(17)18-4)19-11-10(14)6-5-7-16-11/h5-7,9,15H,8H2,1-4H3
InChIKeyKSVOKTMKRDZXBO-UHFFFAOYSA-N
XLogP2.87
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
CID 64703758
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
4-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpentan-2-amine
CID 64704478
4-[(3-bromo-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanenitrile
CID 64712154
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64704927
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
methyl 2-methyl-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 64711192
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
methyl 4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 107781939
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoate
CID 64704732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate (CID 64703168) is methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is CNC(C)(CC(C)Sc1ncccc1Br)C(=O)OC.
What is the InChIKey of methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
The InChIKey is KSVOKTMKRDZXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-9(8-13(2,15-3)12(17)18-4)19-11-10(14)6-5-7-16-11/h5-7,9,15H,8H2,1-4H3.
What are the key properties of methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate?
methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate has a molecular weight of 347.28 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64703168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).