4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline

C31H32FN3S2 — CID 146533190

IUPAC4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C31H32FN3S2/c1-3-5-6-20(4-2)7-8-21-9-14-25(27(32)19-21)28-17-18-29(36-28)26-16-15-24(30-31(26)35-37-34-30)22-10-12-23(33)13-11-22/h9-20H,3-8,33H2,1-2H3
InChIKeyKIFDRECYGQUKBD-UHFFFAOYSA-N
MW529.75 g/mol
LogP9.62
Rot. Bonds10

About 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline

4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline (PubChem CID 146533190) has the molecular formula C31H32FN3S2 and a molecular weight of 529.75 g/mol. Its IUPAC name is 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline.

Molecular Properties

Compound Name4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
PubChem CID146533190
Molecular FormulaC31H32FN3S2
Molecular Weight529.75 g/mol
Exact Mass529.20
IUPAC Name4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C31H32FN3S2/c1-3-5-6-20(4-2)7-8-21-9-14-25(27(32)19-21)28-17-18-29(36-28)26-16-15-24(30-31(26)35-37-34-30)22-10-12-23(33)13-11-22/h9-20H,3-8,33H2,1-2H3
InChIKeyKIFDRECYGQUKBD-UHFFFAOYSA-N
XLogP9.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
[4-(3-ethylheptyl)-2-fluorophenyl]-[5-[7-[5-[[4-(3-ethylheptyl)phenyl]diazenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]diazene
CID 146534068
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
CID 145379674
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 158439003
7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
CID 123271966
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161061777
4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(4-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-(6-but-2-ynoxy-9,9-dioctylfluoren-2-yl)-4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 160976413
6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122680084

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline?
The IUPAC name of 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline (CID 146533190) is 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline.
What is the SMILES notation for 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline?
The canonical SMILES for 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(-c4ccc(N)cc4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline?
The InChIKey is KIFDRECYGQUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3S2/c1-3-5-6-20(4-2)7-8-21-9-14-25(27(32)19-21)28-17-18-29(36-28)26-16-15-24(30-31(26)35-37-34-30)22-10-12-23(33)13-11-22/h9-20H,3-8,33H2,1-2H3.
What are the key properties of 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline?
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline has a molecular weight of 529.75 g/mol, XLogP of 9.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline is sourced from PubChem (CID 146533190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).