N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide

C17H16N2O3S — CID 71985067

IUPACN-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(O)(CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccsc1
InChIInChI=1S/C17H16N2O3S/c1-17(22,12-6-7-23-9-12)10-18-16(21)14-8-11-4-2-3-5-13(11)15(20)19-14/h2-9,22H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyYXGFHIKMWQOYMH-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.23
Rot. Bonds4

About N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 71985067) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID71985067
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCC(O)(CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccsc1
InChIInChI=1S/C17H16N2O3S/c1-17(22,12-6-7-23-9-12)10-18-16(21)14-8-11-4-2-3-5-13(11)15(20)19-14/h2-9,22H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyYXGFHIKMWQOYMH-UHFFFAOYSA-N
XLogP2.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111451803
N-[(2R)-2-hydroxy-2,3-diphenylpropyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 95783209
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 111450577
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
3-bromo-N-(2-hydroxy-2-thiophen-3-ylpropyl)benzamide
CID 111452155
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(2-hydroxy-2-thiophen-3-ylpropyl)furan-2-carboxamide
CID 111452151
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 96521382

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 71985067) is N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide is CC(O)(CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccsc1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is YXGFHIKMWQOYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-17(22,12-6-7-23-9-12)10-18-16(21)14-8-11-4-2-3-5-13(11)15(20)19-14/h2-9,22H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylpropyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 71985067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).