4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

C13H19N3O2S2 — CID 2820172

IUPAC4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)N/N=N/C(C)C)c2c1C(O)CCC2
InChIInChI=1S/C13H19N3O2S2/c1-7(2)14-16-15-12(18)11-8-5-4-6-9(17)10(8)13(19-3)20-11/h7,9,17H,4-6H2,1-3H3,(H,14,15,18)
InChIKeyONTOTEMQFKZJAG-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.35
Rot. Bonds4

About 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (PubChem CID 2820172) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
PubChem CID2820172
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)N/N=N/C(C)C)c2c1C(O)CCC2
InChIInChI=1S/C13H19N3O2S2/c1-7(2)14-16-15-12(18)11-8-5-4-6-9(17)10(8)13(19-3)20-11/h7,9,17H,4-6H2,1-3H3,(H,14,15,18)
InChIKeyONTOTEMQFKZJAG-UHFFFAOYSA-N
XLogP3.35
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide (CID 2820172) is 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is CSc1sc(C(=O)N/N=N/C(C)C)c2c1C(O)CCC2.
What is the InChIKey of 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
The InChIKey is ONTOTEMQFKZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-7(2)14-16-15-12(18)11-8-5-4-6-9(17)10(8)13(19-3)20-11/h7,9,17H,4-6H2,1-3H3,(H,14,15,18).
What are the key properties of 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide?
4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide has a molecular weight of 313.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 2820172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).