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

C19H28N2O2S4 — CID 6733087

IUPACN'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCCCCC(C)C(=O)NNC(=O)c1sc(SC)c2c1CCCC21SCCS1
InChIInChI=1S/C19H28N2O2S4/c1-4-5-7-12(2)16(22)20-21-17(23)15-13-8-6-9-19(25-10-11-26-19)14(13)18(24-3)27-15/h12H,4-11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIENUPKLVMRWRIE-UHFFFAOYSA-N
MW444.71 g/mol
LogP5.03
Rot. Bonds6

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

N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6733087) has the molecular formula C19H28N2O2S4 and a molecular weight of 444.71 g/mol. Its IUPAC name is N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound NameN'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID6733087
Molecular FormulaC19H28N2O2S4
Molecular Weight444.71 g/mol
Exact Mass444.10
IUPAC NameN'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCCCCC(C)C(=O)NNC(=O)c1sc(SC)c2c1CCCC21SCCS1
InChIInChI=1S/C19H28N2O2S4/c1-4-5-7-12(2)16(22)20-21-17(23)15-13-8-6-9-19(25-10-11-26-19)14(13)18(24-3)27-15/h12H,4-11H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyIENUPKLVMRWRIE-UHFFFAOYSA-N
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6733087) is N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CCCCC(C)C(=O)NNC(=O)c1sc(SC)c2c1CCCC21SCCS1.
What is the InChIKey of N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is IENUPKLVMRWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S4/c1-4-5-7-12(2)16(22)20-21-17(23)15-13-8-6-9-19(25-10-11-26-19)14(13)18(24-3)27-15/h12H,4-11H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 444.71 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylhexanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6733087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).