6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide

C19H18N2O2S — CID 71712742

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C19H18N2O2S/c22-19(20-23)18-10-15-6-5-13(9-17(15)24-18)11-21-8-7-14-3-1-2-4-16(14)12-21/h1-6,9-10,23H,7-8,11-12H2,(H,20,22)
InChIKeyZKDWLSJWPZVBFF-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.58
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 71712742) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID71712742
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)cc2s1
InChIInChI=1S/C19H18N2O2S/c22-19(20-23)18-10-15-6-5-13(9-17(15)24-18)11-21-8-7-14-3-1-2-4-16(14)12-21/h1-6,9-10,23H,7-8,11-12H2,(H,20,22)
InChIKeyZKDWLSJWPZVBFF-UHFFFAOYSA-N
XLogP3.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide (CID 71712742) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide is O=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)cc2s1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is ZKDWLSJWPZVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-19(20-23)18-10-15-6-5-13(9-17(15)24-18)11-21-8-7-14-3-1-2-4-16(14)12-21/h1-6,9-10,23H,7-8,11-12H2,(H,20,22).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71712742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).