6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide

C19H17FN2O2S — CID 118728435

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)c(F)c2s1
InChIInChI=1S/C19H17FN2O2S/c20-17-15(6-5-13-9-16(19(23)21-24)25-18(13)17)11-22-8-7-12-3-1-2-4-14(12)10-22/h1-6,9,24H,7-8,10-11H2,(H,21,23)
InChIKeyPNMJFRFGJFPRII-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.72
Rot. Bonds3

About 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide

6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 118728435) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID118728435
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESO=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)c(F)c2s1
InChIInChI=1S/C19H17FN2O2S/c20-17-15(6-5-13-9-16(19(23)21-24)25-18(13)17)11-22-8-7-12-3-1-2-4-14(12)10-22/h1-6,9,24H,7-8,10-11H2,(H,21,23)
InChIKeyPNMJFRFGJFPRII-UHFFFAOYSA-N
XLogP3.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.72
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)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide (CID 118728435) is 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide is O=C(NO)c1cc2ccc(CN3CCc4ccccc4C3)c(F)c2s1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is PNMJFRFGJFPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c20-17-15(6-5-13-9-16(19(23)21-24)25-18(13)17)11-22-8-7-12-3-1-2-4-14(12)10-22/h1-6,9,24H,7-8,10-11H2,(H,21,23).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide?
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 3.72, 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)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118728435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).