1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

C13H11ClN2O2S — CID 43222130

IUPAC1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIInChI=1S/C13H11ClN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyMMQBBUJCZDAOAK-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.11
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 43222130) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID43222130
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIInChI=1S/C13H11ClN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyMMQBBUJCZDAOAK-UHFFFAOYSA-N
XLogP3.11
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone 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

1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 62267156
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
CID 61218742
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
1-(3-chloro-4-methoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7488029
1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520160
1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38915527
1-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]ethanone
CID 103289013
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(4-chloro-3-methoxyphenyl)-2-(2-chlorophenyl)sulfanylethanone
CID 79700591
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 43222130) is 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is COc1ccc(C(=O)CSc2ncccn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is MMQBBUJCZDAOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-18-12-4-3-9(7-10(12)14)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 294.76 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 43222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).