N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide

C12H14N2O2S2 — CID 2820129

IUPACN'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
SMILESCSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2
InChIInChI=1S/C12H14N2O2S2/c1-7(15)13-14-11(16)10-8-5-3-4-6-9(8)12(17-2)18-10/h4,6H,3,5H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyZEIOZIAIYSHNDP-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.21
Rot. Bonds2

About N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide

N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide (PubChem CID 2820129) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
PubChem CID2820129
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC NameN'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide
SMILESCSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2
InChIInChI=1S/C12H14N2O2S2/c1-7(15)13-14-11(16)10-8-5-3-4-6-9(8)12(17-2)18-10/h4,6H,3,5H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyZEIOZIAIYSHNDP-UHFFFAOYSA-N
XLogP2.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 790437
3-Methylthiophene-2-carbohydrazide
CID 2760084
N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922960
Spiro{1,3-dithiolane[2,7']-3'-(acetyl)carbazoyl-1'-methylthio-4',5',6',7'-tetrahydrobenzo[c]thiophene}
CID 2820964
N'-cinnamoyl-2-thiophenecarbohydrazide
CID 809415
N'-(2-phenylacetyl)-2-thiophenecarbohydrazide
CID 691947
4-methyl-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 2672376
3,4-Dimethylthiophene-2,5-dicarbohydrazide
CID 232264
3-Methylsulfanyl-6,7-dihydro-benzo[c]thiophene-1-carboxylic acid hydrazide
CID 2820730
2-methyl-N'-(2-thienylcarbonyl)benzohydrazide
CID 732292
N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 146035934
3-Methylsulfonyl-6,7-dihydro-2-benzothiophene-1-carboxamide
CID 2820849

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The IUPAC name of N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide (CID 2820129) is N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide.
What is the SMILES notation for N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The canonical SMILES for N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide is CSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2.
What is the InChIKey of N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
The InChIKey is ZEIOZIAIYSHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-7(15)13-14-11(16)10-8-5-3-4-6-9(8)12(17-2)18-10/h4,6H,3,5H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide?
N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide has a molecular weight of 282.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carbohydrazide is sourced from PubChem (CID 2820129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).