2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide

C22H20FN3O2S — CID 95922406

IUPAC2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCc1nc(OCC(=O)NCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1
InChIInChI=1S/C22H20FN3O2S/c1-3-17-25-20-19-15(23)5-4-6-16(19)29-21(20)22(26-17)28-12-18(27)24-11-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3,(H,24,27)
InChIKeyLLKSOEMXASRKFV-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.55
Rot. Bonds6

About 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide

2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 95922406) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID95922406
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCc1nc(OCC(=O)NCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1
InChIInChI=1S/C22H20FN3O2S/c1-3-17-25-20-19-15(23)5-4-6-16(19)29-21(20)22(26-17)28-12-18(27)24-11-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3,(H,24,27)
InChIKeyLLKSOEMXASRKFV-UHFFFAOYSA-N
XLogP4.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-9-fluoro-4-[(4-methylphenyl)methoxy]-[1]benzothiolo[3,2-d]pyrimidine
CID 95922401
2-(2-ethyl-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)oxy-N-[(4-methylphenyl)methyl]acetamide
CID 46322035
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373767
4-fluoro-3-methoxy-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 50845886
N-[(4-butoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933265
2-(2-ethyl-5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)oxy-N-[(2-fluorophenyl)methyl]acetamide
CID 46322042
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
N-[(3,4-dimethoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933256
2-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxy-N-[(4-methylphenyl)methyl]acetamide
CID 95922483
2-[[6-ethyl-3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]-N-(pyridin-2-ylmethyl)acetamide
CID 53199219
2-(3-tert-butylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 112977555
2-[2-(3-fluoroanilino)-6-methylpyrimidin-4-yl]oxy-N-[(4-methylphenyl)methyl]acetamide
CID 95922735

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide (CID 95922406) is 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide is CCc1nc(OCC(=O)NCc2ccc(C)cc2)c2sc3cccc(F)c3c2n1.
What is the InChIKey of 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LLKSOEMXASRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-3-17-25-20-19-15(23)5-4-6-16(19)29-21(20)22(26-17)28-12-18(27)24-11-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3,(H,24,27).
What are the key properties of 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide?
2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 95922406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).