4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol

C29H18F2N2O2S2 — CID 145446088

About 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol

4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol (PubChem CID 145446088) has the molecular formula C29H18F2N2O2S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol
• PubChem CID: 145446088
• Molecular Formula: C29H18F2N2O2S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.08
• IUPAC Name: 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol
• SMILES: COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(O)cc5)cc4F)c4nsnc34)s2)c(F)c1
• InChI: InChI=1S/C29H18F2N2O2S2/c1-35-19-7-9-22(25(31)15-19)26-12-13-27(36-26)23-11-10-21(28-29(23)33-37-32-28)20-8-4-17(14-24(20)30)16-2-5-18(34)6-3-16/h2-15,34H,1H3
• InChIKey: UVKMMFZQINLAQO-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol?

The IUPAC name of 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol (CID 145446088) is 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol.

What is the SMILES notation for 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol?

The canonical SMILES for 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol is COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(O)cc5)cc4F)c4nsnc34)s2)c(F)c1.

What is the InChIKey of 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol?

The InChIKey is UVKMMFZQINLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F2N2O2S2/c1-35-19-7-9-22(25(31)15-19)26-12-13-27(36-26)23-11-10-21(28-29(23)33-37-32-28)20-8-4-17(14-24(20)30)16-2-5-18(34)6-3-16/h2-15,34H,1H3.

What are the key properties of 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol?

4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol has a molecular weight of 528.61 g/mol, XLogP of 8.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol is sourced from PubChem (CID 145446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).