1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum

C22H18NO2PtS- — CID 20781671

About 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum (PubChem CID 20781671) has the molecular formula C22H18NO2PtS- and a molecular weight of 555.54 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum.

Molecular Properties

• Compound Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
• PubChem CID: 20781671
• Molecular Formula: C22H18NO2PtS-
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.07
• IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
• SMILES: CC(=O)/C=C(/C)O.[Pt].[c-]1c(-c2nccc3ccccc23)sc2ccccc12
• InChI: InChI=1S/C17H10NS.C5H8O2.Pt/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: JJVIBSRKASCBKU-LWFKIUJUSA-N
• XLogP: 5.95
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum?

The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum (CID 20781671) is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum.

What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum?

The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum is CC(=O)/C=C(/C)O.[Pt].[c-]1c(-c2nccc3ccccc23)sc2ccccc12.

What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum?

The InChIKey is JJVIBSRKASCBKU-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H10NS.C5H8O2.Pt/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;1-4(6)3-5(2)7;/h1-10H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum?

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum has a molecular weight of 555.54 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum is sourced from PubChem (CID 20781671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).