4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C36H28F4N4O2S3 — CID 134536202

IUPAC4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(C)(F)F)cc5)s4)c4nc(C)c(C)nc34)s2)cc1
InChIInChI=1S/C36H28F4N4O2S3/c1-5-18-36(39,40)46-24-12-8-22(9-13-24)26-15-17-28(48-26)30-32-31(41-19(2)20(3)42-32)29(33-34(30)44-49-43-33)27-16-14-25(47-27)21-6-10-23(11-7-21)45-35(4,37)38/h6-17H,5,18H2,1-4H3
InChIKeyZRHKIOYMIUHHEP-UHFFFAOYSA-N
MW720.84 g/mol
LogP11.81
Rot. Bonds10

About 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134536202) has the molecular formula C36H28F4N4O2S3 and a molecular weight of 720.84 g/mol. Its IUPAC name is 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134536202
Molecular FormulaC36H28F4N4O2S3
Molecular Weight720.84 g/mol
Exact Mass720.13
IUPAC Name4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(C)(F)F)cc5)s4)c4nc(C)c(C)nc34)s2)cc1
InChIInChI=1S/C36H28F4N4O2S3/c1-5-18-36(39,40)46-24-12-8-22(9-13-24)26-15-17-28(48-26)30-32-31(41-19(2)20(3)42-32)29(33-34(30)44-49-43-33)27-16-14-25(47-27)21-6-10-23(11-7-21)45-35(4,37)38/h6-17H,5,18H2,1-4H3
InChIKeyZRHKIOYMIUHHEP-UHFFFAOYSA-N
XLogP11.81
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Related Compounds

4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
CID 139386612
2,8-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 134195678
7-[2-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydrothiophen-5-yl]-4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 146230983
2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122547715
3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
CID 134531216
1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
2-[5-(4-hexyl-3-methylphenyl)thiophen-2-yl]-8-[5-[4-hexyl-3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 122547730
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 89296668
4,8-bis[5-[4-octyl-3-(trifluoromethyl)phenyl]thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazole
CID 137167438
5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione
CID 122390666
trimethyl-[4-[5-[4-[5-(4-trimethylsilyloxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenoxy]silane
CID 123385458

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134536202) is 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(C)(F)F)cc5)s4)c4nc(C)c(C)nc34)s2)cc1.
What is the InChIKey of 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is ZRHKIOYMIUHHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F4N4O2S3/c1-5-18-36(39,40)46-24-12-8-22(9-13-24)26-15-17-28(48-26)30-32-31(41-19(2)20(3)42-32)29(33-34(30)44-49-43-33)27-16-14-25(47-27)21-6-10-23(11-7-21)45-35(4,37)38/h6-17H,5,18H2,1-4H3.
What are the key properties of 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 720.84 g/mol, XLogP of 11.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134536202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).