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

C20H16FN3O4S — CID 27444702

IUPACN-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)cc1OC
InChIInChI=1S/C20H16FN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyOGKYFKLSJCUUPF-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.41
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27444702) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27444702
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)cc1OC
InChIInChI=1S/C20H16FN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25)
InChIKeyOGKYFKLSJCUUPF-UHFFFAOYSA-N
XLogP3.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27444702) is N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is COc1ccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is OGKYFKLSJCUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c1-27-13-7-6-11(8-14(13)28-2)23-16(25)9-24-10-22-18-17-12(21)4-3-5-15(17)29-19(18)20(24)26/h3-8,10H,9H2,1-2H3,(H,23,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 413.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27444702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).