2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

C13H11N3O3S — CID 967267

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3S/c1-9-5-6-14-13(15-9)20-8-12(17)10-3-2-4-11(7-10)16(18)19/h2-7H,8H2,1H3
InChIKeyYCTJDGGSVYNCHN-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.67
Rot. Bonds5

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 967267) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID967267
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3S/c1-9-5-6-14-13(15-9)20-8-12(17)10-3-2-4-11(7-10)16(18)19/h2-7H,8H2,1H3
InChIKeyYCTJDGGSVYNCHN-UHFFFAOYSA-N
XLogP2.67
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.67
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 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone 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

4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
2-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 977824
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661
1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}ethanone
CID 1261022
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
N-[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl]-4-nitrobenzamide
CID 49842908
3-(4-Methylpyrimidin-2-yl)sulanyl-1-phenylprop-2-en-1-one
CID 2825785
N-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]phenyl]acetamide
CID 56659403
1-(4-Fluorophenyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]ethan-1-one
CID 11747416
1-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 138981909

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (CID 967267) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is Cc1ccnc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is YCTJDGGSVYNCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-5-6-14-13(15-9)20-8-12(17)10-3-2-4-11(7-10)16(18)19/h2-7H,8H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 289.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 967267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).