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

C20H15ClFN3O2S — CID 27373743

IUPACN-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c(Cl)c1
InChIInChI=1S/C20H15ClFN3O2S/c1-10-6-7-14(12(21)8-10)24-16(26)9-25-11(2)23-18-17-13(22)4-3-5-15(17)28-19(18)20(25)27/h3-8H,9H2,1-2H3,(H,24,26)
InChIKeyJUIYSRLUQAEINF-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.66
Rot. Bonds3

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

N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27373743) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27373743
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c(Cl)c1
InChIInChI=1S/C20H15ClFN3O2S/c1-10-6-7-14(12(21)8-10)24-16(26)9-25-11(2)23-18-17-13(22)4-3-5-15(17)28-19(18)20(25)27/h3-8H,9H2,1-2H3,(H,24,26)
InChIKeyJUIYSRLUQAEINF-UHFFFAOYSA-N
XLogP4.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 27372598
N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 50773548
methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 27372588
2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
CID 50773808
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 50774077
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373767
N-(2-chloro-4-methylphenyl)-2-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)acetamide
CID 146082772
N-(2-methoxy-5-methylphenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834191
N-(2-chloro-4-methylphenyl)-2-(2-oxo-4-phenylquinazolin-1-yl)acetamide
CID 46346696
N-(2-chloro-4-methylphenyl)-2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)acetamide
CID 22522523
N-(2-chloro-4-methylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368511
N-(2-chloro-4-methylphenyl)-2-(5-ethyl-7-oxo-3-pyridin-4-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 53148108

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27373743) is N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is Cc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is JUIYSRLUQAEINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c1-10-6-7-14(12(21)8-10)24-16(26)9-25-11(2)23-18-17-13(22)4-3-5-15(17)28-19(18)20(25)27/h3-8H,9H2,1-2H3,(H,24,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 415.88 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27373743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).