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

C40H36F4N4O2S3 — CID 122679979

IUPAC4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(CC)c(CC)nc34)s2)cc1
InChIInChI=1S/C40H36F4N4O2S3/c1-5-21-39(41,42)49-25-13-9-23(10-14-25)29-17-19-31(51-29)33-35-36(46-28(8-4)27(7-3)45-35)34(38-37(33)47-53-48-38)32-20-18-30(52-32)24-11-15-26(16-12-24)50-40(43,44)22-6-2/h9-20H,5-8,21-22H2,1-4H3
InChIKeyCDSLOLSJBMGEIN-UHFFFAOYSA-N
MW776.95 g/mol
LogP13.09
Rot. Bonds14

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

4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679979) has the molecular formula C40H36F4N4O2S3 and a molecular weight of 776.95 g/mol. Its IUPAC name is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679979
Molecular FormulaC40H36F4N4O2S3
Molecular Weight776.95 g/mol
Exact Mass776.19
IUPAC Name4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(CC)c(CC)nc34)s2)cc1
InChIInChI=1S/C40H36F4N4O2S3/c1-5-21-39(41,42)49-25-13-9-23(10-14-25)29-17-19-31(51-29)33-35-36(46-28(8-4)27(7-3)45-35)34(38-37(33)47-53-48-38)32-20-18-30(52-32)24-11-15-26(16-12-24)50-40(43,44)22-6-2/h9-20H,5-8,21-22H2,1-4H3
InChIKeyCDSLOLSJBMGEIN-UHFFFAOYSA-N
XLogP13.09
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679979) is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(CC)c(CC)nc34)s2)cc1.
What is the InChIKey of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is CDSLOLSJBMGEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F4N4O2S3/c1-5-21-39(41,42)49-25-13-9-23(10-14-25)29-17-19-31(51-29)33-35-36(46-28(8-4)27(7-3)45-35)34(38-37(33)47-53-48-38)32-20-18-30(52-32)24-11-15-26(16-12-24)50-40(43,44)22-6-2/h9-20H,5-8,21-22H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 776.95 g/mol, XLogP of 13.09, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).