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

C34H24F4N4O2S3 — CID 145182014

IUPAC4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1C
InChIInChI=1S/C34H24F4N4O2S3/c1-17-18(2)40-30-28(26-16-14-24(46-26)20-7-11-22(12-8-20)44-34(4,37)38)32-31(41-47-42-32)27(29(30)39-17)25-15-13-23(45-25)19-5-9-21(10-6-19)43-33(3,35)36/h5-16H,1-4H3
InChIKeySZXIRRMTJLEUES-UHFFFAOYSA-N
MW692.79 g/mol
LogP11.03
Rot. Bonds8

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

4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 145182014) has the molecular formula C34H24F4N4O2S3 and a molecular weight of 692.79 g/mol. Its IUPAC name is 4,9-bis[5-[4-(1,1-difluoroethoxy)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-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID145182014
Molecular FormulaC34H24F4N4O2S3
Molecular Weight692.79 g/mol
Exact Mass692.10
IUPAC Name4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1C
InChIInChI=1S/C34H24F4N4O2S3/c1-17-18(2)40-30-28(26-16-14-24(46-26)20-7-11-22(12-8-20)44-34(4,37)38)32-31(41-47-42-32)27(29(30)39-17)25-15-13-23(45-25)19-5-9-21(10-6-19)43-33(3,35)36/h5-16H,1-4H3
InChIKeySZXIRRMTJLEUES-UHFFFAOYSA-N
XLogP11.03
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 511.03
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-dimethyl-[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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 145182014) is 4,9-bis[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 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is Cc1nc2c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c3nsnc3c(-c3ccc(-c4ccc(OC(C)(F)F)cc4)s3)c2nc1C.
What is the InChIKey of 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is SZXIRRMTJLEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F4N4O2S3/c1-17-18(2)40-30-28(26-16-14-24(46-26)20-7-11-22(12-8-20)44-34(4,37)38)32-31(41-47-42-32)27(29(30)39-17)25-15-13-23(45-25)19-5-9-21(10-6-19)43-33(3,35)36/h5-16H,1-4H3.
What are the key properties of 4,9-bis[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[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 692.79 g/mol, XLogP of 11.03, 8 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-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 145182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).