N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine

C37H34F3N5OS4 — CID 144600399

IUPACN-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine
SMILESCCCCC(CC)COc1ccc(N(c2ccc(-c3c(C)c(F)c(C)c4nsnc34)s2)c2ccc(-c3c(F)c(F)c(C)c4nsnc34)s2)cc1
InChIInChI=1S/C37H34F3N5OS4/c1-6-8-9-22(7-2)18-46-24-12-10-23(11-13-24)45(27-16-14-25(47-27)29-19(3)31(38)20(4)34-36(29)43-49-41-34)28-17-15-26(48-28)30-33(40)32(39)21(5)35-37(30)44-50-42-35/h10-17,22H,6-9,18H2,1-5H3
InChIKeyYWCULZFEIIMTKJ-UHFFFAOYSA-N
MW749.98 g/mol
LogP12.56
Rot. Bonds12

About N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine

N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine (PubChem CID 144600399) has the molecular formula C37H34F3N5OS4 and a molecular weight of 749.98 g/mol. Its IUPAC name is N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine.

Molecular Properties

Compound NameN-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine
PubChem CID144600399
Molecular FormulaC37H34F3N5OS4
Molecular Weight749.98 g/mol
Exact Mass749.16
IUPAC NameN-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine
SMILESCCCCC(CC)COc1ccc(N(c2ccc(-c3c(C)c(F)c(C)c4nsnc34)s2)c2ccc(-c3c(F)c(F)c(C)c4nsnc34)s2)cc1
InChIInChI=1S/C37H34F3N5OS4/c1-6-8-9-22(7-2)18-46-24-12-10-23(11-13-24)45(27-16-14-25(47-27)29-19(3)31(38)20(4)34-36(29)43-49-41-34)28-17-15-26(48-28)30-33(40)32(39)21(5)35-37(30)44-50-42-35/h10-17,22H,6-9,18H2,1-5H3
InChIKeyYWCULZFEIIMTKJ-UHFFFAOYSA-N
XLogP12.56
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine with MolForge

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Related Compounds

N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-octylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-octoxyphenyl)-4-[(E)-prop-1-enyl]aniline
CID 90128290
N-(4-butoxyphenyl)-N-[4-[(E)-2-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-tetradecylbenzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-4-[(E)-prop-1-enyl]aniline
CID 90128291
N-[4-[(E)-2-[5-[5,6-difluoro-2-icosyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-methoxyphenyl)-4-[(E)-prop-1-enyl]aniline
CID 90128292
N-[4-[(E)-2-[5-[5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-icosoxyphenyl)-4-[(E)-prop-1-enyl]aniline
CID 90128293
N-[4-[(E)-2-[5-[5,6-difluoro-2-hexadecyl-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]ethenyl]phenyl]-N-(4-hexoxyphenyl)-4-[(E)-prop-1-enyl]aniline
CID 90128297
4-[5-[5-[3-(2-Butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195820
4-[5-[5-[5-[5,6-Difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195822
4-[5-[5-[3-(2-Butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195829
4-[5-[5-[5-[5,6-Difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195834
4-[5-[5-[5-[5,6-Difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195839
4-[5-[5-[5-Dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195842
5,6-Difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 134195846

Frequently Asked Questions

What is the IUPAC name of N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine?
The IUPAC name of N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine (CID 144600399) is N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine.
What is the SMILES notation for N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine?
The canonical SMILES for N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine is CCCCC(CC)COc1ccc(N(c2ccc(-c3c(C)c(F)c(C)c4nsnc34)s2)c2ccc(-c3c(F)c(F)c(C)c4nsnc34)s2)cc1.
What is the InChIKey of N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine?
The InChIKey is YWCULZFEIIMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N5OS4/c1-6-8-9-22(7-2)18-46-24-12-10-23(11-13-24)45(27-16-14-25(47-27)29-19(3)31(38)20(4)34-36(29)43-49-41-34)28-17-15-26(48-28)30-33(40)32(39)21(5)35-37(30)44-50-42-35/h10-17,22H,6-9,18H2,1-5H3.
What are the key properties of N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine?
N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine has a molecular weight of 749.98 g/mol, XLogP of 12.56, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-N-[4-(2-ethylhexoxy)phenyl]-5-(6-fluoro-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-amine is sourced from PubChem (CID 144600399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).