2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H17N3O2S — CID 168735412

About 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735412) has the molecular formula C30H17N3O2S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735412
• Molecular Formula: C30H17N3O2S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.10
• IUPAC Name: 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3sc(-c4cccnc4)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C30H17N3O2S/c34-28-22-13-18-7-4-5-8-19(18)14-23(22)29(35)24(28)15-27-32-30-25(33(27)21-10-2-1-3-11-21)16-26(36-30)20-9-6-12-31-17-20/h1-17H
• InChIKey: UPZDZZYLLVKLDA-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 64.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735412) is 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3sc(-c4cccnc4)cc3n2-c2ccccc2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is UPZDZZYLLVKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3O2S/c34-28-22-13-18-7-4-5-8-19(18)14-23(22)29(35)24(28)15-27-32-30-25(33(27)21-10-2-1-3-11-21)16-26(36-30)20-9-6-12-31-17-20/h1-17H.

What are the key properties of 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 483.55 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-phenyl-5-pyridin-3-ylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).