methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate

C12H15NO3S — CID 155298465

IUPACmethyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate
SMILESCOC(=O)CC(Sc1ncccc1C)C(C)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-4-6-13-12(8)17-10(9(2)14)7-11(15)16-3/h4-6,10H,7H2,1-3H3
InChIKeyXUDMGJPEWICHHN-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds5

About methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate

methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate (PubChem CID 155298465) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate
PubChem CID155298465
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate
SMILESCOC(=O)CC(Sc1ncccc1C)C(C)=O
InChIInChI=1S/C12H15NO3S/c1-8-5-4-6-13-12(8)17-10(9(2)14)7-11(15)16-3/h4-6,10H,7H2,1-3H3
InChIKeyXUDMGJPEWICHHN-UHFFFAOYSA-N
XLogP2.00
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate 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

N-[(3-fluoro-4-methylphenyl)methyl]-3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanamide
CID 155298425
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
3-[(3-methyl-2-pyridinyl)sulfanyl]butan-1-ol
CID 66136520
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
methyl 3-naphthalen-2-ylsulfanyl-4-oxopentanoate
CID 19877603
N-methyl-2-[(3-methyl-2-pyridinyl)sulfanyl]acetamide
CID 130638391
methyl 3-amino-3-(2-bromo-3-pyridinyl)propanoate
CID 165494272
methyl (3S)-3-amino-3-(2-amino-3-pyridinyl)propanoate;hydrochloride
CID 171243481
methyl 4-(3-methyl-2-pyridinyl)but-3-enoate
CID 170500371
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 63305760
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The IUPAC name of methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate (CID 155298465) is methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate.
What is the SMILES notation for methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The canonical SMILES for methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate is COC(=O)CC(Sc1ncccc1C)C(C)=O.
What is the InChIKey of methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate?
The InChIKey is XUDMGJPEWICHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8-5-4-6-13-12(8)17-10(9(2)14)7-11(15)16-3/h4-6,10H,7H2,1-3H3.
What are the key properties of methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate?
methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate has a molecular weight of 253.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-2-pyridinyl)sulfanyl]-4-oxopentanoate is sourced from PubChem (CID 155298465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).