(Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

C37H23N5S3 — CID 153289523

About (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 153289523) has the molecular formula C37H23N5S3 and a molecular weight of 633.83 g/mol. Its IUPAC name is (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 153289523
• Molecular Formula: C37H23N5S3
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.11
• IUPAC Name: (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4ccc5c(c4)C(C)(C)c4ccccc4N5c4ccccc4)cc3s2)c2nsnc12
• InChI: InChI=1S/C37H23N5S3/c1-37(2)27-11-7-8-12-29(27)42(25-9-5-4-6-10-25)30-16-14-22(18-28(30)37)31-19-33-34(43-31)20-32(44-33)26-15-13-23(17-24(21-38)39-3)35-36(26)41-45-40-35/h4-20H,1-2H3/b24-17-
• InChIKey: GUCBDQNZQLVDAO-ULJHMMPZSA-N
• XLogP: 11.19
• TPSA: 57.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (CID 153289523) is (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4ccc5c(c4)C(C)(C)c4ccccc4N5c4ccccc4)cc3s2)c2nsnc12.

What is the InChIKey of (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is GUCBDQNZQLVDAO-ULJHMMPZSA-N. The full InChI is InChI=1S/C37H23N5S3/c1-37(2)27-11-7-8-12-29(27)42(25-9-5-4-6-10-25)30-16-14-22(18-28(30)37)31-19-33-34(43-31)20-32(44-33)26-15-13-23(17-24(21-38)39-3)35-36(26)41-45-40-35/h4-20H,1-2H3/b24-17-.

What are the key properties of (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 633.83 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[2-(9,9-dimethyl-10-phenylacridin-2-yl)thieno[3,2-b]thiophen-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 153289523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).