2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

C38H18F2N4O2S2 — CID 169314110

IUPAC2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cnc8ccccc8c7)s6)nc5cc4cc3o2)sc1-c1cnc2ccccc2c1
InChIInChI=1S/C38H18F2N4O2S2/c39-25-15-33(47-35(25)23-9-19-5-1-3-7-27(19)41-17-23)37-43-29-11-21-14-32-30(12-22(21)13-31(29)45-37)44-38(46-32)34-16-26(40)36(48-34)24-10-20-6-2-4-8-28(20)42-18-24/h1-18H
InChIKeyKYEHSOFLODOFJO-UHFFFAOYSA-N
MW664.72 g/mol
LogP11.29
Rot. Bonds4

About 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole

2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (PubChem CID 169314110) has the molecular formula C38H18F2N4O2S2 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.

Molecular Properties

Compound Name2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
PubChem CID169314110
Molecular FormulaC38H18F2N4O2S2
Molecular Weight664.72 g/mol
Exact Mass664.08
IUPAC Name2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
SMILESFc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cnc8ccccc8c7)s6)nc5cc4cc3o2)sc1-c1cnc2ccccc2c1
InChIInChI=1S/C38H18F2N4O2S2/c39-25-15-33(47-35(25)23-9-19-5-1-3-7-27(19)41-17-23)37-43-29-11-21-14-32-30(12-22(21)13-31(29)45-37)44-38(46-32)34-16-26(40)36(48-34)24-10-20-6-2-4-8-28(20)42-18-24/h1-18H
InChIKeyKYEHSOFLODOFJO-UHFFFAOYSA-N
XLogP11.29
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The IUPAC name of 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole (CID 169314110) is 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole.
What is the SMILES notation for 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The canonical SMILES for 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is Fc1cc(-c2nc3cc4cc5oc(-c6cc(F)c(-c7cnc8ccccc8c7)s6)nc5cc4cc3o2)sc1-c1cnc2ccccc2c1.
What is the InChIKey of 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
The InChIKey is KYEHSOFLODOFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H18F2N4O2S2/c39-25-15-33(47-35(25)23-9-19-5-1-3-7-27(19)41-17-23)37-43-29-11-21-14-32-30(12-22(21)13-31(29)45-37)44-38(46-32)34-16-26(40)36(48-34)24-10-20-6-2-4-8-28(20)42-18-24/h1-18H.
What are the key properties of 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole?
2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole has a molecular weight of 664.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-fluoro-5-quinolin-3-ylthiophen-2-yl)-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole is sourced from PubChem (CID 169314110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).