N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

C20H15BrFN3O2S2 — CID 20933260

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide

N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 20933260) has the molecular formula C20H15BrFN3O2S2 and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
• PubChem CID: 20933260
• Molecular Formula: C20H15BrFN3O2S2
• Molecular Weight: 492.40 g/mol
• Exact Mass: 490.98
• IUPAC Name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
• SMILES: COc1ccc(Br)cc1CNC(=O)CSc1ncnc2c1sc1cccc(F)c12
• InChI: InChI=1S/C20H15BrFN3O2S2/c1-27-14-6-5-12(21)7-11(14)8-23-16(26)9-28-20-19-18(24-10-25-20)17-13(22)3-2-4-15(17)29-19/h2-7,10H,8-9H2,1H3,(H,23,26)
• InChIKey: RVDCEAPKUVWUGX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.40
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?

The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 20933260) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is COc1ccc(Br)cc1CNC(=O)CSc1ncnc2c1sc1cccc(F)c12.

What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?

The InChIKey is RVDCEAPKUVWUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2S2/c1-27-14-6-5-12(21)7-11(14)8-23-16(26)9-28-20-19-18(24-10-25-20)17-13(22)3-2-4-15(17)29-19/h2-7,10H,8-9H2,1H3,(H,23,26).

What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide?

N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 492.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 20933260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).