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

C36H28F4N4O2S3 — CID 145181986

IUPAC4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1CC
InChIInChI=1S/C36H28F4N4O2S3/c1-5-23-24(6-2)42-32-30(28-18-16-26(48-28)20-9-13-22(14-10-20)46-36(4,39)40)34-33(43-49-44-34)29(31(32)41-23)27-17-15-25(47-27)19-7-11-21(12-8-19)45-35(3,37)38/h7-18H,5-6H2,1-4H3
InChIKeyUMRUSWQNXKOHCD-UHFFFAOYSA-N
MW720.84 g/mol
LogP11.53
Rot. Bonds10

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

4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 145181986) has the molecular formula C36H28F4N4O2S3 and a molecular weight of 720.84 g/mol. Its IUPAC name is 4,9-bis[5-[4-(1,1-difluoroethoxy)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-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID145181986
Molecular FormulaC36H28F4N4O2S3
Molecular Weight720.84 g/mol
Exact Mass720.13
IUPAC Name4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1CC
InChIInChI=1S/C36H28F4N4O2S3/c1-5-23-24(6-2)42-32-30(28-18-16-26(48-28)20-9-13-22(14-10-20)46-36(4,39)40)34-33(43-49-44-34)29(31(32)41-23)27-17-15-25(47-27)19-7-11-21(12-8-19)45-35(3,37)38/h7-18H,5-6H2,1-4H3
InChIKeyUMRUSWQNXKOHCD-UHFFFAOYSA-N
XLogP11.53
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 ≤ 511.53
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-difluoroethoxy)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-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 145181986) is 4,9-bis[5-[4-(1,1-difluoroethoxy)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-difluoroethoxy)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-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1CC.
What is the InChIKey of 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is UMRUSWQNXKOHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F4N4O2S3/c1-5-23-24(6-2)42-32-30(28-18-16-26(48-28)20-9-13-22(14-10-20)46-36(4,39)40)34-33(43-49-44-34)29(31(32)41-23)27-17-15-25(47-27)19-7-11-21(12-8-19)45-35(3,37)38/h7-18H,5-6H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 720.84 g/mol, XLogP of 11.53, 10 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-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-diethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 145181986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).