4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline

C34H32F2N4S3 — CID 126503052

IUPAC4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5ccc(N(CC)CC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C34H32F2N4S3/c1-5-39(6-2)23-13-9-21(10-14-23)25-17-19-27(41-25)29-31(35)32(36)30(34-33(29)37-43-38-34)28-20-18-26(42-28)22-11-15-24(16-12-22)40(7-3)8-4/h9-20H,5-8H2,1-4H3
InChIKeyNFEZJGCEOYVVNQ-UHFFFAOYSA-N
MW630.86 g/mol
LogP10.45
Rot. Bonds10

About 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline

4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline (PubChem CID 126503052) has the molecular formula C34H32F2N4S3 and a molecular weight of 630.86 g/mol. Its IUPAC name is 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
PubChem CID126503052
Molecular FormulaC34H32F2N4S3
Molecular Weight630.86 g/mol
Exact Mass630.18
IUPAC Name4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5ccc(N(CC)CC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C34H32F2N4S3/c1-5-39(6-2)23-13-9-21(10-14-23)25-17-19-27(41-25)29-31(35)32(36)30(34-33(29)37-43-38-34)28-20-18-26(42-28)22-11-15-24(16-12-22)40(7-3)8-4/h9-20H,5-8H2,1-4H3
InChIKeyNFEZJGCEOYVVNQ-UHFFFAOYSA-N
XLogP10.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline?
The IUPAC name of 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline (CID 126503052) is 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2ccc(-c3c(F)c(F)c(-c4ccc(-c5ccc(N(CC)CC)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline?
The InChIKey is NFEZJGCEOYVVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4S3/c1-5-39(6-2)23-13-9-21(10-14-23)25-17-19-27(41-25)29-31(35)32(36)30(34-33(29)37-43-38-34)28-20-18-26(42-28)22-11-15-24(16-12-22)40(7-3)8-4/h9-20H,5-8H2,1-4H3.
What are the key properties of 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline?
4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline has a molecular weight of 630.86 g/mol, XLogP of 10.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline is sourced from PubChem (CID 126503052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).