N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide

C14H16N2O2S — CID 27209739

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
SMILESC[C@H](CO)NC(=O)CSc1nccc2ccccc12
InChIInChI=1S/C14H16N2O2S/c1-10(8-17)16-13(18)9-19-14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyPEQBZJGBXLYFTM-SNVBAGLBSA-N
MW276.36 g/mol
LogP1.82
Rot. Bonds5

About N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide

N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide (PubChem CID 27209739) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
PubChem CID27209739
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide
SMILESC[C@H](CO)NC(=O)CSc1nccc2ccccc12
InChIInChI=1S/C14H16N2O2S/c1-10(8-17)16-13(18)9-19-14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyPEQBZJGBXLYFTM-SNVBAGLBSA-N
XLogP1.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-hydroxypropan-2-yl]-2-phenylsulfanylacetamide
CID 79031593
2-[(3-amino-2-pyridinyl)sulfanyl]-N-butan-2-ylacetamide
CID 43300815
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7145553
N-(4-hydroxybutan-2-yl)isoquinoline-1-carboxamide
CID 81042151
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3789968
propan-2-yl 2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 5226412
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 27235556

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide (CID 27209739) is N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide is C[C@H](CO)NC(=O)CSc1nccc2ccccc12.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide?
The InChIKey is PEQBZJGBXLYFTM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-10(8-17)16-13(18)9-19-14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide has a molecular weight of 276.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-isoquinolin-1-ylsulfanylacetamide is sourced from PubChem (CID 27209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).