5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione

C40H32F2N4O4S3 — CID 122390666

IUPAC5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc7c(c6)C(=O)N(C(CC)CC)C7=O)s5)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C40H32F2N4O4S3/c1-5-21(6-2)45-37(47)23-11-9-19(17-25(23)39(45)49)27-13-15-29(51-27)31-33(41)34(42)32(36-35(31)43-53-44-36)30-16-14-28(52-30)20-10-12-24-26(18-20)40(50)46(38(24)48)22(7-3)8-4/h9-18,21-22H,5-8H2,1-4H3
InChIKeyQQIIQHJOUHKDIW-UHFFFAOYSA-N
MW766.92 g/mol
LogP10.33
Rot. Bonds10

About 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione

5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione (PubChem CID 122390666) has the molecular formula C40H32F2N4O4S3 and a molecular weight of 766.92 g/mol. Its IUPAC name is 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione
PubChem CID122390666
Molecular FormulaC40H32F2N4O4S3
Molecular Weight766.92 g/mol
Exact Mass766.16
IUPAC Name5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione
SMILESCCC(CC)N1C(=O)c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc7c(c6)C(=O)N(C(CC)CC)C7=O)s5)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C40H32F2N4O4S3/c1-5-21(6-2)45-37(47)23-11-9-19(17-25(23)39(45)49)27-13-15-29(51-27)31-33(41)34(42)32(36-35(31)43-53-44-36)30-16-14-28(52-30)20-10-12-24-26(18-20)40(50)46(38(24)48)22(7-3)8-4/h9-18,21-22H,5-8H2,1-4H3
InChIKeyQQIIQHJOUHKDIW-UHFFFAOYSA-N
XLogP10.33
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-hexan-3-yl-5-methylisoindole-1,3-dione
CID 123821661
5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)-2-(4-pentan-3-ylphenyl)isoindole-1,3-dione
CID 155485330
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[5,6-difluoro-7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122384458
2-(1-aminopentan-3-yl)-5-methylisoindole-1,3-dione
CID 62651246
5,6-difluoro-4-[5-(5-octoxy-9-pentacosan-13-ylcarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 122217084
6-pentan-3-yl-13-(2,3,5,6-tetrafluoro-4-pentan-3-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 146355844
4,9-bis[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]benzo[f][2,1,3]benzothiadiazole
CID 139386612
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
2,8-bis[5-[4-(1,1-difluorobutoxy)phenyl]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 134195678
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione?
The IUPAC name of 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione (CID 122390666) is 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione.
What is the SMILES notation for 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione?
The canonical SMILES for 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione is CCC(CC)N1C(=O)c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(-c6ccc7c(c6)C(=O)N(C(CC)CC)C7=O)s5)c5nsnc45)s3)cc2C1=O.
What is the InChIKey of 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione?
The InChIKey is QQIIQHJOUHKDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F2N4O4S3/c1-5-21(6-2)45-37(47)23-11-9-19(17-25(23)39(45)49)27-13-15-29(51-27)31-33(41)34(42)32(36-35(31)43-53-44-36)30-16-14-28(52-30)20-10-12-24-26(18-20)40(50)46(38(24)48)22(7-3)8-4/h9-18,21-22H,5-8H2,1-4H3.
What are the key properties of 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione?
5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione has a molecular weight of 766.92 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[5-(1,3-dioxo-2-pentan-3-ylisoindol-5-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-pentan-3-ylisoindole-1,3-dione is sourced from PubChem (CID 122390666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).