N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide

C15H14N2O2S — CID 110723215

IUPACN-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CNC(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C15H14N2O2S/c18-14-12-5-2-1-4-11(12)10(8-16-14)9-17-15(19)13-6-3-7-20-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)
InChIKeyVNAPGBNRVHPQMX-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.01
Rot. Bonds3

About N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide

N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 110723215) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
PubChem CID110723215
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC NameN-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1CNC(=O)c2ccccc21)c1cccs1
InChIInChI=1S/C15H14N2O2S/c18-14-12-5-2-1-4-11(12)10(8-16-14)9-17-15(19)13-6-3-7-20-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19)
InChIKeyVNAPGBNRVHPQMX-UHFFFAOYSA-N
XLogP2.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]benzamide
CID 110723222
6-oxo-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110743718
3-(2-fluorophenyl)-N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]propanamide
CID 110723272
N-(pyrrolidin-3-ylmethyl)thiophene-2-carboxamide
CID 71645410
N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548401
N-(9H-fluoren-9-yl)thiophene-2-carboxamide
CID 712601
(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 42972045
N-[(2-chlorocyclopentyl)methyl]thiophene-2-carboxamide
CID 114302998
N-benzylthiophene-2-carboxamide
CID 574227
N-[2-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 86798441
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]thiophene-2-carboxamide
CID 98153739

Frequently Asked Questions

What is the IUPAC name of N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide (CID 110723215) is N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide is O=C(NCC1CNC(=O)c2ccccc21)c1cccs1.
What is the InChIKey of N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is VNAPGBNRVHPQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-14-12-5-2-1-4-11(12)10(8-16-14)9-17-15(19)13-6-3-7-20-13/h1-7,10H,8-9H2,(H,16,18)(H,17,19).
What are the key properties of N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide?
N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 286.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-oxo-3,4-dihydro-2H-isoquinolin-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 110723215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).