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

C26H14F2N2O2S3 — CID 177321104

IUPAC3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
SMILESOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(O)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C26H14F2N2O2S3/c27-19-11-13(31)1-3-15(19)21-7-9-23(33-21)17-5-6-18(26-25(17)29-35-30-26)24-10-8-22(34-24)16-4-2-14(32)12-20(16)28/h1-12,31-32H
InChIKeyGBEPGUXELGOPEG-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.17
Rot. Bonds4

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

3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol (PubChem CID 177321104) has the molecular formula C26H14F2N2O2S3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
PubChem CID177321104
Molecular FormulaC26H14F2N2O2S3
Molecular Weight520.61 g/mol
Exact Mass520.02
IUPAC Name3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
SMILESOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(O)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C26H14F2N2O2S3/c27-19-11-13(31)1-3-15(19)21-7-9-23(33-21)17-5-6-18(26-25(17)29-35-30-26)24-10-8-22(34-24)16-4-2-14(32)12-20(16)28/h1-12,31-32H
InChIKeyGBEPGUXELGOPEG-UHFFFAOYSA-N
XLogP8.17
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol?
The IUPAC name of 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol (CID 177321104) is 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol?
The canonical SMILES for 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol is Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(O)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol?
The InChIKey is GBEPGUXELGOPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F2N2O2S3/c27-19-11-13(31)1-3-15(19)21-7-9-23(33-21)17-5-6-18(26-25(17)29-35-30-26)24-10-8-22(34-24)16-4-2-14(32)12-20(16)28/h1-12,31-32H.
What are the key properties of 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol?
3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol has a molecular weight of 520.61 g/mol, XLogP of 8.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol is sourced from PubChem (CID 177321104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).