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

C18H26N2O2S4 — CID 6733244

IUPACN'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)CCC(C)C)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H26N2O2S4/c1-11(2)6-7-13(21)19-20-16(22)15-12-5-4-8-18(24-9-10-25-18)14(12)17(23-3)26-15/h11H,4-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeySWGLKZMLGNUIBX-UHFFFAOYSA-N
MW430.69 g/mol
LogP4.64
Rot. Bonds5

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

N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6733244) has the molecular formula C18H26N2O2S4 and a molecular weight of 430.69 g/mol. Its IUPAC name is N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID6733244
Molecular FormulaC18H26N2O2S4
Molecular Weight430.69 g/mol
Exact Mass430.09
IUPAC NameN'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)CCC(C)C)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H26N2O2S4/c1-11(2)6-7-13(21)19-20-16(22)15-12-5-4-8-18(24-9-10-25-18)14(12)17(23-3)26-15/h11H,4-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeySWGLKZMLGNUIBX-UHFFFAOYSA-N
XLogP4.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3'-Methylthio-4',5',6',7'-tetrahydrospiro(1,3-dithiane-2,4'-benzo[c]thiophene)-1-carboxhydrazide
CID 2820940
Spiro{1,3-dithiolane[2,7']-3'-(acetyl)carbazoyl-1'-methylthio-4',5',6',7'-tetrahydrobenzo[c]thiophene}
CID 2820964
N-(1,3-dioxooctahydro-2H-isoindol-2-yl)-4-ethyl-5-methyl-3-thiophenecarboxamide
CID 5212353
3'-methylsulfanyl-N'-[4-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
CID 6733203
3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
CID 6734203
4,5,6,7-Tetrahydro-1-benzothiophene-3-carbohydrazide
CID 766764
N'-[(5-methyl-3-thienyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4737162
N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
CID 6733087
3'-methylsulfanyl-N'-(thiophene-3-carbonyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
CID 6736180
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
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

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6733244) is N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)CCC(C)C)c2c1C1(CCC2)SCCS1.
What is the InChIKey of N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is SWGLKZMLGNUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S4/c1-11(2)6-7-13(21)19-20-16(22)15-12-5-4-8-18(24-9-10-25-18)14(12)17(23-3)26-15/h11H,4-10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 430.69 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6733244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).