3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C17H18N2O2S5 — CID 6736180

IUPAC3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2ccsc2)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H18N2O2S5/c1-22-16-12-11(3-2-5-17(12)24-7-8-25-17)13(26-16)15(21)19-18-14(20)10-4-6-23-9-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyLKHGBTCIJQCFMJ-UHFFFAOYSA-N
MW442.68 g/mol
LogP4.58
Rot. Bonds3

About 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6736180) has the molecular formula C17H18N2O2S5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound Name3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID6736180
Molecular FormulaC17H18N2O2S5
Molecular Weight442.68 g/mol
Exact Mass442.00
IUPAC Name3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2ccsc2)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H18N2O2S5/c1-22-16-12-11(3-2-5-17(12)24-7-8-25-17)13(26-16)15(21)19-18-14(20)10-4-6-23-9-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyLKHGBTCIJQCFMJ-UHFFFAOYSA-N
XLogP4.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6736180) is 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)c2ccsc2)c2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is LKHGBTCIJQCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S5/c1-22-16-12-11(3-2-5-17(12)24-7-8-25-17)13(26-16)15(21)19-18-14(20)10-4-6-23-9-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 442.68 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6736180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).