methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate

C10H12N2O5S — CID 67994824

IUPACmethyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(OC)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12N2O5S/c1-16-8-4-3-7(11-10(8)12(14)15)5-18-6-9(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyQDRQGYSSKQVFPF-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.40
Rot. Bonds6

About methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate

methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate (PubChem CID 67994824) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate
PubChem CID67994824
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Namemethyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(OC)c([N+](=O)[O-])n1
InChIInChI=1S/C10H12N2O5S/c1-16-8-4-3-7(11-10(8)12(14)15)5-18-6-9(13)17-2/h3-4H,5-6H2,1-2H3
InChIKeyQDRQGYSSKQVFPF-UHFFFAOYSA-N
XLogP1.40
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate 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

5-methoxy-N-methyl-6-nitropyridine-2-carboxamide
CID 171531875
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
CID 79245815
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
methyl 2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetate
CID 62188956
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630
3-methoxy-2-nitro-6-(2,3,4,5,6-pentafluorophenyl)pyridine
CID 133087472
methyl 2-[(6-methoxy-3-pyridinyl)methylsulfanyl]acetate
CID 123951100
methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
methyl 2-(6-bromo-5-methoxy-2-pyridinyl)acetate
CID 133098094
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate (CID 67994824) is methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate is COC(=O)CSCc1ccc(OC)c([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate?
The InChIKey is QDRQGYSSKQVFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-16-8-4-3-7(11-10(8)12(14)15)5-18-6-9(13)17-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate?
methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate has a molecular weight of 272.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methoxy-6-nitro-2-pyridinyl)methylsulfanyl]acetate is sourced from PubChem (CID 67994824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).