(2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one

C33H20N2OS2 — CID 170174838

About (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one

(2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (PubChem CID 170174838) has the molecular formula C33H20N2OS2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
• PubChem CID: 170174838
• Molecular Formula: C33H20N2OS2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.10
• IUPAC Name: (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one
• SMILES: O=C1/C(=C\c2nc3sc(-c4cc5ccccc5s4)cc3n2-c2ccccc2)Cc2cc3ccccc3cc21
• InChI: InChI=1S/C33H20N2OS2/c36-32-24(15-23-14-20-8-4-5-9-21(20)16-26(23)32)18-31-34-33-27(35(31)25-11-2-1-3-12-25)19-30(38-33)29-17-22-10-6-7-13-28(22)37-29/h1-14,16-19H,15H2/b24-18-
• InChIKey: RZWGGVXCKMDSPV-MOHJPFBDSA-N
• XLogP: 8.94
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The IUPAC name of (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one (CID 170174838) is (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one.

What is the SMILES notation for (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The canonical SMILES for (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is O=C1/C(=C\c2nc3sc(-c4cc5ccccc5s4)cc3n2-c2ccccc2)Cc2cc3ccccc3cc21.

What is the InChIKey of (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

The InChIKey is RZWGGVXCKMDSPV-MOHJPFBDSA-N. The full InChI is InChI=1S/C33H20N2OS2/c36-32-24(15-23-14-20-8-4-5-9-21(20)16-26(23)32)18-31-34-33-27(35(31)25-11-2-1-3-12-25)19-30(38-33)29-17-22-10-6-7-13-28(22)37-29/h1-14,16-19H,15H2/b24-18-.

What are the key properties of (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one?

(2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one has a molecular weight of 524.67 g/mol, XLogP of 8.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-(1-benzothiophen-2-yl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-1H-cyclopenta[b]naphthalen-3-one is sourced from PubChem (CID 170174838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).