N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C23H26N2O2S4 — CID 6736762

About N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6736762) has the molecular formula C23H26N2O2S4 and a molecular weight of 490.74 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• PubChem CID: 6736762
• Molecular Formula: C23H26N2O2S4
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.09
• IUPAC Name: N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
• SMILES: CSc1sc(C(=O)NNC(=O)CC2Cc3ccccc3C2)c2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C23H26N2O2S4/c1-28-22-19-17(7-4-8-23(19)29-9-10-30-23)20(31-22)21(27)25-24-18(26)13-14-11-15-5-2-3-6-16(15)12-14/h2-3,5-6,14H,4,7-13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: VYBOKIBBLMRPGV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The IUPAC name of N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6736762) is N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

What is the SMILES notation for N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The canonical SMILES for N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)CC2Cc3ccccc3C2)c2c1C1(CCC2)SCCS1.

What is the InChIKey of N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

The InChIKey is VYBOKIBBLMRPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S4/c1-28-22-19-17(7-4-8-23(19)29-9-10-30-23)20(31-22)21(27)25-24-18(26)13-14-11-15-5-2-3-6-16(15)12-14/h2-3,5-6,14H,4,7-13H2,1H3,(H,24,26)(H,25,27).

What are the key properties of N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?

N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 490.74 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6736762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).