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

C21H18FN3O3S — CID 27372591

IUPACN-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C21H18FN3O3S/c1-3-28-14-9-7-13(8-10-14)24-17(26)11-25-12(2)23-19-18-15(22)5-4-6-16(18)29-20(19)21(25)27/h4-10H,3,11H2,1-2H3,(H,24,26)
InChIKeyFSHDJUYMZCMXFX-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.10
Rot. Bonds5

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

N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27372591) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27372591
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C21H18FN3O3S/c1-3-28-14-9-7-13(8-10-14)24-17(26)11-25-12(2)23-19-18-15(22)5-4-6-16(18)29-20(19)21(25)27/h4-10H,3,11H2,1-2H3,(H,24,26)
InChIKeyFSHDJUYMZCMXFX-UHFFFAOYSA-N
XLogP4.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27372591) is N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CCOc1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is FSHDJUYMZCMXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-3-28-14-9-7-13(8-10-14)24-17(26)11-25-12(2)23-19-18-15(22)5-4-6-16(18)29-20(19)21(25)27/h4-10H,3,11H2,1-2H3,(H,24,26).
What are the key properties of N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).