(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide

C17H17N3O2S — CID 86270580

IUPAC(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
SMILESCN(C)[C@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1
InChIInChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyVDYRZXYYQMMFJW-HNNXBMFYSA-N
MW327.41 g/mol
LogP2.83
Rot. Bonds4

About (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide

(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide (PubChem CID 86270580) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
PubChem CID86270580
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide
SMILESCN(C)[C@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1
InChIInChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1
InChIKeyVDYRZXYYQMMFJW-HNNXBMFYSA-N
XLogP2.83
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(dimethylamino)-2-thiophen-3-ylacetyl]amino]-2-methylbenzamide
CID 59161736
2-amino-N-(1-oxo-2H-isoquinolin-6-yl)-2-phenylacetamide
CID 68873416
2-cyclohexyl-4-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)butanamide
CID 46185121
2-fluoro-N-(1-oxo-2H-isoquinolin-6-yl)-2-pyrrolidin-3-ylacetamide
CID 167977687
2,5-dichloro-N-(1-oxo-2H-isoquinolin-6-yl)thiophene-3-carboxamide
CID 24863364
6-(dimethylamino)-2H-isoquinolin-1-one
CID 57424142
2-oxo-2-[2-(1-oxo-2H-isoquinolin-6-yl)hydrazinyl]-N-(4-pyridin-4-ylsulfanylphenyl)acetamide
CID 166189358
N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
N-(1-oxo-2H-isoquinolin-6-yl)-2-(5-oxopyrrolidin-2-yl)acetamide
CID 155952939
2-[1-(aminomethyl)cyclopropyl]-N-(1-oxo-2H-isoquinolin-6-yl)acetamide
CID 155952448
6-propan-2-yl-2H-isoquinolin-1-one
CID 59592914
6-pentan-3-yl-2H-isoquinolin-1-one
CID 67475495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide?
The IUPAC name of (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide (CID 86270580) is (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide?
The canonical SMILES for (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide is CN(C)[C@H](C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1.
What is the InChIKey of (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide?
The InChIKey is VDYRZXYYQMMFJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-20(2)15(12-6-8-23-10-12)17(22)19-13-3-4-14-11(9-13)5-7-18-16(14)21/h3-10,15H,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide?
(2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide has a molecular weight of 327.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-6-yl)-2-thiophen-3-ylacetamide is sourced from PubChem (CID 86270580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).