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

C28H16N2O3S — CID 168735675

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

2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735675) has the molecular formula C28H16N2O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168735675
• Molecular Formula: C28H16N2O3S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.09
• IUPAC Name: 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(-c2cc3ccccc3s2)cc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
• InChI: InChI=1S/C28H16N2O3S/c1-30-21(24-12-17-8-4-5-9-23(17)34-24)14-22-28(30)29-25(33-22)13-20-26(31)18-10-15-6-2-3-7-16(15)11-19(18)27(20)32/h2-14H,1H3
• InChIKey: QMWFZBNDPOUWBM-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 65.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	6.66
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-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735675) is 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

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

The canonical SMILES for 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2cc3ccccc3s2)cc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21.

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

The InChIKey is QMWFZBNDPOUWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O3S/c1-30-21(24-12-17-8-4-5-9-23(17)34-24)14-22-28(30)29-25(33-22)13-20-26(31)18-10-15-6-2-3-7-16(15)11-19(18)27(20)32/h2-14H,1H3.

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

2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 460.51 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzothiophen-2-yl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).