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

C22H20FN3O3S — CID 27372639

IUPACN-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(CC)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C22H20FN3O3S/c1-3-17-25-20-19-15(23)6-5-7-16(19)30-21(20)22(28)26(17)12-18(27)24-13-8-10-14(11-9-13)29-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyHIHRABNQZXLVIK-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.35
Rot. Bonds6

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

N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27372639) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27372639
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(CC)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C22H20FN3O3S/c1-3-17-25-20-19-15(23)6-5-7-16(19)30-21(20)22(28)26(17)12-18(27)24-13-8-10-14(11-9-13)29-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,27)
InChIKeyHIHRABNQZXLVIK-UHFFFAOYSA-N
XLogP4.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.35
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-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27372639) is N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CCOc1ccc(NC(=O)Cn2c(CC)nc3c(sc4cccc(F)c43)c2=O)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is HIHRABNQZXLVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-3-17-25-20-19-15(23)6-5-7-16(19)30-21(20)22(28)26(17)12-18(27)24-13-8-10-14(11-9-13)29-4-2/h5-11H,3-4,12H2,1-2H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27372639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).