5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide

C21H18N2O3S — CID 58924532

IUPAC5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide
SMILESO=C(NO)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)s1
InChIInChI=1S/C21H18N2O3S/c24-20(22-26)19-9-8-18(27-19)16-7-6-14-10-11-23(13-17(14)12-16)21(25)15-4-2-1-3-5-15/h1-9,12,26H,10-11,13H2,(H,22,24)
InChIKeyRAHMZUWONMUFGW-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.73
Rot. Bonds3

About 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide

5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide (PubChem CID 58924532) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide
PubChem CID58924532
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide
SMILESO=C(NO)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)s1
InChIInChI=1S/C21H18N2O3S/c24-20(22-26)19-9-8-18(27-19)16-7-6-14-10-11-23(13-17(14)12-16)21(25)15-4-2-1-3-5-15/h1-9,12,26H,10-11,13H2,(H,22,24)
InChIKeyRAHMZUWONMUFGW-UHFFFAOYSA-N
XLogP3.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.73
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 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide?
The IUPAC name of 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide (CID 58924532) is 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide.
What is the SMILES notation for 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide?
The canonical SMILES for 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide is O=C(NO)c1ccc(-c2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)s1.
What is the InChIKey of 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide?
The InChIKey is RAHMZUWONMUFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-20(22-26)19-9-8-18(27-19)16-7-6-14-10-11-23(13-17(14)12-16)21(25)15-4-2-1-3-5-15/h1-9,12,26H,10-11,13H2,(H,22,24).
What are the key properties of 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide?
5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 58924532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).