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

C20H14FN3O3S — CID 27396906

IUPACN-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c1
InChIInChI=1S/C20H14FN3O3S/c1-11(25)12-4-2-5-13(8-12)23-16(26)9-24-10-22-18-17-14(21)6-3-7-15(17)28-19(18)20(24)27/h2-8,10H,9H2,1H3,(H,23,26)
InChIKeyFWCVXVNBAKPFBI-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.59
Rot. Bonds4

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

N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 27396906) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID27396906
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC NameN-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c1
InChIInChI=1S/C20H14FN3O3S/c1-11(25)12-4-2-5-13(8-12)23-16(26)9-24-10-22-18-17-14(21)6-3-7-15(17)28-19(18)20(24)27/h2-8,10H,9H2,1H3,(H,23,26)
InChIKeyFWCVXVNBAKPFBI-UHFFFAOYSA-N
XLogP3.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(3-acetylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23410125
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 50773524
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2,4-dimethylphenyl)acetamide
CID 50774077
N-(3-acetylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926914
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 50773548
2-(9-chloro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 95920734
N-(3-bromophenyl)-2-(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 50761013
N-(3-methylsulfanylphenyl)-2-(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 50807178
N-(3-acetylphenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182105
methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 27372588

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 27396906) is N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is CC(=O)c1cccc(NC(=O)Cn2cnc3c(sc4cccc(F)c43)c2=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is FWCVXVNBAKPFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c1-11(25)12-4-2-5-13(8-12)23-16(26)9-24-10-22-18-17-14(21)6-3-7-15(17)28-19(18)20(24)27/h2-8,10H,9H2,1H3,(H,23,26).
What are the key properties of N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 395.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 27396906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).