2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C32H17N3O3S — CID 168736113

About 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736113) has the molecular formula C32H17N3O3S and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736113
• Molecular Formula: C32H17N3O3S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2-c2cc3ccccc3s2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C32H17N3O3S/c36-28-22-14-19-10-4-5-11-20(19)15-23(22)29(37)24(28)17-26-33-32-30(34-31(38-32)18-8-2-1-3-9-18)35(26)27-16-21-12-6-7-13-25(21)39-27/h1-17H
• InChIKey: RRCGIOXRSOMRHX-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 77.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736113) is 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2-c2cc3ccccc3s2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is RRCGIOXRSOMRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3O3S/c36-28-22-14-19-10-4-5-11-20(19)15-23(22)29(37)24(28)17-26-33-32-30(34-31(38-32)18-8-2-1-3-9-18)35(26)27-16-21-12-6-7-13-25(21)39-27/h1-17H.

What are the key properties of 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 523.57 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(1-benzothiophen-2-yl)-2-phenylimidazo[4,5-d][1,3]oxazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).