1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone

C20H20N2O2S — CID 4998623

IUPAC1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
SMILESCCc1ccc(C(=O)COc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-13-7-9-14(10-8-13)16(23)11-24-19-18-15-5-3-4-6-17(15)25-20(18)22-12-21-19/h7-10,12H,2-6,11H2,1H3
InChIKeyAMEOXCLJLLBTOU-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.39
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone

1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone (PubChem CID 4998623) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
PubChem CID4998623
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
SMILESCCc1ccc(C(=O)COc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C20H20N2O2S/c1-2-13-7-9-14(10-8-13)16(23)11-24-19-18-15-5-3-4-6-17(15)25-20(18)22-12-21-19/h7-10,12H,2-6,11H2,1H3
InChIKeyAMEOXCLJLLBTOU-UHFFFAOYSA-N
XLogP4.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
1-(2,5-difluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone
CID 2425945
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
methyl 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4015521
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone (CID 4998623) is 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone is CCc1ccc(C(=O)COc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone?
The InChIKey is AMEOXCLJLLBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-2-13-7-9-14(10-8-13)16(23)11-24-19-18-15-5-3-4-6-17(15)25-20(18)22-12-21-19/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone?
1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone has a molecular weight of 352.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)ethanone is sourced from PubChem (CID 4998623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).