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

C21H18FN3O3S — CID 27372626

IUPAC2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c1
InChIInChI=1S/C21H18FN3O3S/c1-12-24-19-18-15(22)7-4-8-16(18)29-20(19)21(27)25(12)11-17(26)23-10-13-5-3-6-14(9-13)28-2/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyUSRAZSVJHYFHKZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.38
Rot. Bonds5

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

2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 27372626) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID27372626
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c1
InChIInChI=1S/C21H18FN3O3S/c1-12-24-19-18-15(22)7-4-8-16(18)29-20(19)21(27)25(12)11-17(26)23-10-13-5-3-6-14(9-13)28-2/h3-9H,10-11H2,1-2H3,(H,23,26)
InChIKeyUSRAZSVJHYFHKZ-UHFFFAOYSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 27372626) is 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2c(C)nc3c(sc4cccc(F)c43)c2=O)c1.
What is the InChIKey of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is USRAZSVJHYFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-12-24-19-18-15(22)7-4-8-16(18)29-20(19)21(27)25(12)11-17(26)23-10-13-5-3-6-14(9-13)28-2/h3-9H,10-11H2,1-2H3,(H,23,26).
What are the key properties of 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 27372626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).