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

C34H34F2N4S3 — CID 123153452

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

4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline (PubChem CID 123153452) has the molecular formula C34H34F2N4S3 and a molecular weight of 632.87 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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline
• PubChem CID: 123153452
• Molecular Formula: C34H34F2N4S3
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.19
• IUPAC Name: 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(-c2ccc(-c3c(F)c(F)c(C4=CCC(c5ccc(N(CC)CC)cc5)S4)c4nsnc34)s2)cc1
• InChI: InChI=1S/C34H34F2N4S3/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/h9-17,19-20,26H,5-8,18H2,1-4H3
• InChIKey: PLWQPZDFRVZQEM-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 32.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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]-2,3-dihydrothiophen-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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline (CID 123153452) is 4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-2,3-dihydrothiophen-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]-2,3-dihydrothiophen-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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2ccc(-c3c(F)c(F)c(C4=CCC(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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline?

The InChIKey is PLWQPZDFRVZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4S3/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/h9-17,19-20,26H,5-8,18H2,1-4H3.

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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline?

4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline has a molecular weight of 632.87 g/mol, XLogP of 10.28, 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]-2,3-dihydrothiophen-2-yl]-N,N-diethylaniline is sourced from PubChem (CID 123153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).