2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide

C13H15N3O2S2 — CID 2820776

IUPAC2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
SMILESCC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1
InChIInChI=1S/C13H15N3O2S2/c1-13(2)3-7-9(5-14)20-12(11(7)8(17)4-13)19-6-10(18)16-15/h3-4,6,15H2,1-2H3,(H,16,18)
InChIKeyDABXHADRPHTLJS-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.86
Rot. Bonds3

About 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide

2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide (PubChem CID 2820776) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
PubChem CID2820776
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide
SMILESCC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1
InChIInChI=1S/C13H15N3O2S2/c1-13(2)3-7-9(5-14)20-12(11(7)8(17)4-13)19-6-10(18)16-15/h3-4,6,15H2,1-2H3,(H,16,18)
InChIKeyDABXHADRPHTLJS-UHFFFAOYSA-N
XLogP1.86
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821013
6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821012
3,6,6-trimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 21184450
3-ethylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
CID 22265997
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2778752
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
CID 7203133
1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 23551631
S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate
CID 57259029
3-(2-hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one;hydrochloride
CID 51002244
1-(azepane-1-carbonyl)-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 22120941
3-[(4-chlorophenyl)methylsulfanyl]-1-[3-(dimethylamino)prop-2-enoyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820052

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide?
The IUPAC name of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide (CID 2820776) is 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide?
The canonical SMILES for 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide is CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1.
What is the InChIKey of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide?
The InChIKey is DABXHADRPHTLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-13(2)3-7-9(5-14)20-12(11(7)8(17)4-13)19-6-10(18)16-15/h3-4,6,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide?
2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide has a molecular weight of 309.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetohydrazide is sourced from PubChem (CID 2820776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).