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

C38H32F4N4O2S3 — CID 122679993

IUPAC4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(C)c(C)nc34)s2)cc1
InChIInChI=1S/C38H32F4N4O2S3/c1-5-19-37(39,40)47-25-11-7-23(8-12-25)27-15-17-29(49-27)31-33-34(44-22(4)21(3)43-33)32(36-35(31)45-51-46-36)30-18-16-28(50-30)24-9-13-26(14-10-24)48-38(41,42)20-6-2/h7-18H,5-6,19-20H2,1-4H3
InChIKeyUWEYHSLNEZTJCL-UHFFFAOYSA-N
MW748.89 g/mol
LogP12.59
Rot. Bonds12

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

4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679993) has the molecular formula C38H32F4N4O2S3 and a molecular weight of 748.89 g/mol. Its IUPAC name is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679993
Molecular FormulaC38H32F4N4O2S3
Molecular Weight748.89 g/mol
Exact Mass748.16
IUPAC Name4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(C)c(C)nc34)s2)cc1
InChIInChI=1S/C38H32F4N4O2S3/c1-5-19-37(39,40)47-25-11-7-23(8-12-25)27-15-17-29(49-27)31-33-34(44-22(4)21(3)43-33)32(36-35(31)45-51-46-36)30-18-16-28(50-30)24-9-13-26(14-10-24)48-38(41,42)20-6-2/h7-18H,5-6,19-20H2,1-4H3
InChIKeyUWEYHSLNEZTJCL-UHFFFAOYSA-N
XLogP12.59
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 512.59
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-dimethyl-[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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679993) is 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[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-dimethyl-[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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCC(F)(F)Oc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(OC(F)(F)CCC)cc5)s4)c4nc(C)c(C)nc34)s2)cc1.
What is the InChIKey of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is UWEYHSLNEZTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F4N4O2S3/c1-5-19-37(39,40)47-25-11-7-23(8-12-25)27-15-17-29(49-27)31-33-34(44-22(4)21(3)43-33)32(36-35(31)45-51-46-36)30-18-16-28(50-30)24-9-13-26(14-10-24)48-38(41,42)20-6-2/h7-18H,5-6,19-20H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 748.89 g/mol, XLogP of 12.59, 12 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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).