tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate

C20H29N3O4S4 — CID 6736636

About tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate (PubChem CID 6736636) has the molecular formula C20H29N3O4S4 and a molecular weight of 503.74 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate
• PubChem CID: 6736636
• Molecular Formula: C20H29N3O4S4
• Molecular Weight: 503.74 g/mol
• Exact Mass: 503.10
• IUPAC Name: tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate
• SMILES: CSc1sc(C(=O)NNC(=O)CCNC(=O)OC(C)(C)C)c2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C20H29N3O4S4/c1-19(2,3)27-18(26)21-9-7-13(24)22-23-16(25)15-12-6-5-8-20(29-10-11-30-20)14(12)17(28-4)31-15/h5-11H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: MPNMAOHJZBLFRJ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate (CID 6736636) is tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate is CSc1sc(C(=O)NNC(=O)CCNC(=O)OC(C)(C)C)c2c1C1(CCC2)SCCS1.

What is the InChIKey of tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate?

The InChIKey is MPNMAOHJZBLFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S4/c1-19(2,3)27-18(26)21-9-7-13(24)22-23-16(25)15-12-6-5-8-20(29-10-11-30-20)14(12)17(28-4)31-15/h5-11H2,1-4H3,(H,21,26)(H,22,24)(H,23,25).

What are the key properties of tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate has a molecular weight of 503.74 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-(3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbonyl)hydrazinyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 6736636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).