4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline

C38H41N3OS3 — CID 145096289

IUPAC4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(C)CCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C38H41N3OS3/c1-5-8-9-26(7-3)25-42-30-16-12-28(13-17-30)34-21-23-36(44-34)32-19-18-31(37-38(32)40-45-39-37)35-22-20-33(43-35)27-10-14-29(15-11-27)41(4)24-6-2/h10-23,26H,5-9,24-25H2,1-4H3
InChIKeyXTBSULKZWWQNIZ-UHFFFAOYSA-N
MW651.97 g/mol
LogP11.92
Rot. Bonds14

About 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline

4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline (PubChem CID 145096289) has the molecular formula C38H41N3OS3 and a molecular weight of 651.97 g/mol. Its IUPAC name is 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline.

Molecular Properties

Compound Name4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
PubChem CID145096289
Molecular FormulaC38H41N3OS3
Molecular Weight651.97 g/mol
Exact Mass651.24
IUPAC Name4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
SMILESCCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(C)CCC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C38H41N3OS3/c1-5-8-9-26(7-3)25-42-30-16-12-28(13-17-30)34-21-23-36(44-34)32-19-18-31(37-38(32)40-45-39-37)35-22-20-33(43-35)27-10-14-29(15-11-27)41(4)24-6-2/h10-23,26H,5-9,24-25H2,1-4H3
InChIKeyXTBSULKZWWQNIZ-UHFFFAOYSA-N
XLogP11.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.97
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole;4-[4-[4-[4-[4-(diethylamino)phenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N,N-diethylaniline;4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
CID 158868687
N-butan-2-yl-4-[5-[4-[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
CID 155055966
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
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline
CID 102496312
[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
CID 146454489
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
2,3-bis[4-(2-ethylhexoxy)phenyl]-5,7-dimethylthieno[3,4-b]pyrazine
CID 102046385
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline?
The IUPAC name of 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline (CID 145096289) is 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline.
What is the SMILES notation for 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline?
The canonical SMILES for 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline is CCCCC(CC)COc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(N(C)CCC)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline?
The InChIKey is XTBSULKZWWQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3OS3/c1-5-8-9-26(7-3)25-42-30-16-12-28(13-17-30)34-21-23-36(44-34)32-19-18-31(37-38(32)40-45-39-37)35-22-20-33(43-35)27-10-14-29(15-11-27)41(4)24-6-2/h10-23,26H,5-9,24-25H2,1-4H3.
What are the key properties of 4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline?
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline has a molecular weight of 651.97 g/mol, XLogP of 11.92, 14 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-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline is sourced from PubChem (CID 145096289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).