methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate

C11H13BrN2O4S — CID 104507567

IUPACmethyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H13BrN2O4S/c1-6(11(15)18-3)5-19-10-9(12)7(2)8(4-13-10)14(16)17/h4,6H,5H2,1-3H3
InChIKeyCIDLRKYFJTVMMA-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.96
Rot. Bonds5

About methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate

methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate (PubChem CID 104507567) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
PubChem CID104507567
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Namemethyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H13BrN2O4S/c1-6(11(15)18-3)5-19-10-9(12)7(2)8(4-13-10)14(16)17/h4,6H,5H2,1-3H3
InChIKeyCIDLRKYFJTVMMA-UHFFFAOYSA-N
XLogP2.96
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
methyl 2-[1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776853
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 104508159
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 66115362
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
[4-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]phenyl]methanol
CID 104508163
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate (CID 104507567) is methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
The InChIKey is CIDLRKYFJTVMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-6(11(15)18-3)5-19-10-9(12)7(2)8(4-13-10)14(16)17/h4,6H,5H2,1-3H3.
What are the key properties of methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate?
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate has a molecular weight of 349.21 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 104507567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).