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

C14H18N2O2S4 — CID 2820964

IUPACN'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C14H18N2O2S4/c1-8(17)15-16-12(18)11-9-4-3-5-14(20-6-7-21-14)10(9)13(19-2)22-11/h3-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyINARSMCMPIQFFO-UHFFFAOYSA-N
MW374.58 g/mol
LogP3.22
Rot. Bonds2

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

N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 2820964) has the molecular formula C14H18N2O2S4 and a molecular weight of 374.58 g/mol. Its IUPAC name is N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID2820964
Molecular FormulaC14H18N2O2S4
Molecular Weight374.58 g/mol
Exact Mass374.03
IUPAC NameN'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C14H18N2O2S4/c1-8(17)15-16-12(18)11-9-4-3-5-14(20-6-7-21-14)10(9)13(19-2)22-11/h3-7H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyINARSMCMPIQFFO-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.22
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

N'1-acetyl-3-(methylthio)-6,7-dihydrobenzo[c]thiophene-1-carbohydrazide
CID 2820129
3'-Methylthio-4',5',6',7'-tetrahydrospiro(1,3-dithiane-2,4'-benzo[c]thiophene)-1-carboxhydrazide
CID 2820940
4-(Methoxyimino)-3-(methylsulfanyl)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbohydrazide
CID 5927364
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'-(2-sulfanylacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 146019227
4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carbohydrazide
CID 2820628
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
N'-(4-methylpentanoyl)-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
CID 6733244

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 2820964) is N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(C)=O)c2c1C1(CCC2)SCCS1.
What is the InChIKey of N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is INARSMCMPIQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S4/c1-8(17)15-16-12(18)11-9-4-3-5-14(20-6-7-21-14)10(9)13(19-2)22-11/h3-7H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 374.58 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-3'-methylsulfanylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 2820964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).