N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C18H19N3O2S — CID 94480375

IUPACN-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C18H19N3O2S/c1-21(2)15(16-8-5-9-24-16)11-19-18(23)14-10-12-6-3-4-7-13(12)17(22)20-14/h3-10,15H,11H2,1-2H3,(H,19,23)(H,20,22)/t15-/m1/s1
InChIKeyHWZDIIQFQFTCDB-OAHLLOKOSA-N
MW341.44 g/mol
LogP2.62
Rot. Bonds5

About N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 94480375) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID94480375
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C18H19N3O2S/c1-21(2)15(16-8-5-9-24-16)11-19-18(23)14-10-12-6-3-4-7-13(12)17(22)20-14/h3-10,15H,11H2,1-2H3,(H,19,23)(H,20,22)/t15-/m1/s1
InChIKeyHWZDIIQFQFTCDB-OAHLLOKOSA-N
XLogP2.62
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-methyl-1H-indole-2-carboxamide
CID 36709921
5-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-indole-2-carboxamide
CID 134002449
6-tert-butyl-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-indole-2-carboxamide
CID 55597884
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 43045162
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-(2-ethylhexyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802179
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]quinoline-2-carboxamide
CID 2474991
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
2-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3H-quinazolin-4-one
CID 136747967

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 94480375) is N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide is CN(C)[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1cccs1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is HWZDIIQFQFTCDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-21(2)15(16-8-5-9-24-16)11-19-18(23)14-10-12-6-3-4-7-13(12)17(22)20-14/h3-10,15H,11H2,1-2H3,(H,19,23)(H,20,22)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 94480375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).