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

C26H15NO4S — CID 168736342

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

2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736342) has the molecular formula C26H15NO4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736342
• Molecular Formula: C26H15NO4S
• Molecular Weight: 437.48 g/mol
• Exact Mass: 437.07
• IUPAC Name: 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: COc1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc3s2)cc1
• InChI: InChI=1S/C26H15NO4S/c1-30-17-8-6-14(7-9-17)22-13-21-26(32-22)27-23(31-21)12-20-24(28)18-10-15-4-2-3-5-16(15)11-19(18)25(20)29/h2-13H,1H3
• InChIKey: HDAUEVXQMPWTCZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.48
LogP ≤ 5	6.18
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-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736342) is 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is COc1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc3s2)cc1.

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

The InChIKey is HDAUEVXQMPWTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO4S/c1-30-17-8-6-14(7-9-17)22-13-21-26(32-22)27-23(31-21)12-20-24(28)18-10-15-4-2-3-5-16(15)11-19(18)25(20)29/h2-13H,1H3.

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

2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 437.48 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)thieno[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).