1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C14H13ClN2O2S — CID 62267156

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccc(C)n2)cc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-9-5-6-16-14(17-9)20-8-12(18)10-3-4-13(19-2)11(15)7-10/h3-7H,8H2,1-2H3
InChIKeyQRAYKUNDZWWWHB-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.42
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 62267156) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID62267156
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nccc(C)n2)cc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-9-5-6-16-14(17-9)20-8-12(18)10-3-4-13(19-2)11(15)7-10/h3-7H,8H2,1-2H3
InChIKeyQRAYKUNDZWWWHB-UHFFFAOYSA-N
XLogP3.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520160
1-(3-chloro-4-methoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
CID 61218742
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 60722815
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
1-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17467065
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
5-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]pyran-4-one
CID 53245563
1-(3-chloro-4-methoxyphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7488029
ethyl 2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]sulfanylacetate
CID 43801761

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 62267156) is 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone is COc1ccc(C(=O)CSc2nccc(C)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is QRAYKUNDZWWWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-9-5-6-16-14(17-9)20-8-12(18)10-3-4-13(19-2)11(15)7-10/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-(3-chloro-4-methoxyphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 308.79 g/mol, XLogP of 3.42, 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-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 62267156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).