methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

C21H16FN3O4S — CID 27372588

IUPACmethyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C21H16FN3O4S/c1-11-23-18-17-14(22)4-3-5-15(17)30-19(18)20(27)25(11)10-16(26)24-13-8-6-12(7-9-13)21(28)29-2/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyBUBJNSXGWJJGPF-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate

methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 27372588) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
PubChem CID27372588
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Namemethyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1
InChIInChI=1S/C21H16FN3O4S/c1-11-23-18-17-14(22)4-3-5-15(17)30-19(18)20(27)25(11)10-16(26)24-13-8-6-12(7-9-13)21(28)29-2/h3-9H,10H2,1-2H3,(H,24,26)
InChIKeyBUBJNSXGWJJGPF-UHFFFAOYSA-N
XLogP3.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 50773548
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
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 22423105
methyl 4-[[2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 23410019
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
methyl 4-[[2-(2-methyl-6-oxo-1-pyridinyl)acetyl]amino]benzoate
CID 75366166
N-(3-acetylphenyl)-2-(9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27396906
N-[(4-chlorophenyl)methyl]-2-(2-ethyl-9-fluoro-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 27373767
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 27372588) is methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
The InChIKey is BUBJNSXGWJJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c1-11-23-18-17-14(22)4-3-5-15(17)30-19(18)20(27)25(11)10-16(26)24-13-8-6-12(7-9-13)21(28)29-2/h3-9H,10H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate?
methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 425.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 27372588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).