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

C19H13ClFN3O2S — CID 50773548

IUPACN-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFN3O2S/c1-10-22-17-16-13(21)3-2-4-14(16)27-18(17)19(26)24(10)9-15(25)23-12-7-5-11(20)6-8-12/h2-8H,9H2,1H3,(H,23,25)
InChIKeyIVTMBYLUSMBWKS-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.35
Rot. Bonds3

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

N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 50773548) has the molecular formula C19H13ClFN3O2S and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID50773548
Molecular FormulaC19H13ClFN3O2S
Molecular Weight401.85 g/mol
Exact Mass401.04
IUPAC NameN-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
SMILESCc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFN3O2S/c1-10-22-17-16-13(21)3-2-4-14(16)27-18(17)19(26)24(10)9-15(25)23-12-7-5-11(20)6-8-12/h2-8H,9H2,1H3,(H,23,25)
InChIKeyIVTMBYLUSMBWKS-UHFFFAOYSA-N
XLogP4.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 27372588
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 27372598
N-(2-chloro-4-methylphenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373743
2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-(2-fluorophenyl)acetamide
CID 50773808
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373767
N-(4-fluorophenyl)-2-(4-methyl-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 50834023
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833362
N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27396906
N-[3-(trifluoromethyl)phenyl]-2-(4,11,13-trimethyl-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 50833772
N-[(4-chlorophenyl)methyl]-2-(4-methyl-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 50834193
N-(3-chlorophenyl)-2-(5-methyl-7-oxo-3-pyridin-4-yl-[1,2]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 53148061
N-(4-chlorophenyl)-2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetamide
CID 108795047

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide (CID 50773548) is N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is Cc1nc2c(sc3cccc(F)c32)c(=O)n1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is IVTMBYLUSMBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2S/c1-10-22-17-16-13(21)3-2-4-14(16)27-18(17)19(26)24(10)9-15(25)23-12-7-5-11(20)6-8-12/h2-8H,9H2,1H3,(H,23,25).
What are the key properties of N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide?
N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 401.85 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 50773548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).