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

C21H18FN3O3S — CID 27372646

IUPAC2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H18FN3O3S/c1-3-16-24-19-18-12(22)7-6-10-15(18)29-20(19)21(27)25(16)11-17(26)23-13-8-4-5-9-14(13)28-2/h4-10H,3,11H2,1-2H3,(H,23,26)
InChIKeyQLBXAKBPJOWMSZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.96
Rot. Bonds5

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

2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide (PubChem CID 27372646) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
PubChem CID27372646
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
SMILESCCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1OC
InChIInChI=1S/C21H18FN3O3S/c1-3-16-24-19-18-12(22)7-6-10-15(18)29-20(19)21(27)25(16)11-17(26)23-13-8-4-5-9-14(13)28-2/h4-10H,3,11H2,1-2H3,(H,23,26)
InChIKeyQLBXAKBPJOWMSZ-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide (CID 27372646) is 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide is CCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is QLBXAKBPJOWMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-3-16-24-19-18-12(22)7-6-10-15(18)29-20(19)21(27)25(16)11-17(26)23-13-8-4-5-9-14(13)28-2/h4-10H,3,11H2,1-2H3,(H,23,26).
What are the key properties of 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide?
2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 27372646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).