N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide

C17H16N2O2S — CID 33032493

IUPACN-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N2O2S/c1-2-19(11-13-7-5-9-22-13)17(21)15-10-12-6-3-4-8-14(12)16(20)18-15/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeySLSXCBDATZEKMJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.25
Rot. Bonds4

About N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide

N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide (PubChem CID 33032493) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide
PubChem CID33032493
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H16N2O2S/c1-2-19(11-13-7-5-9-22-13)17(21)15-10-12-6-3-4-8-14(12)16(20)18-15/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeySLSXCBDATZEKMJ-UHFFFAOYSA-N
XLogP3.25
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide
CID 33032265
N-ethyl-5-fluoro-N-(thiophen-2-ylmethyl)-1H-indole-2-carboxamide
CID 32647564
N-(2-hydroxyethyl)-1-oxo-N-propyl-2H-isoquinoline-3-carboxamide
CID 60743064
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-ethyl-N-(thiophen-2-ylmethyl)-1H-indole-3-carboxamide
CID 60659716
N-ethyl-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 134014370
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480375
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 60575299
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94480374
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-indole-2-carboxamide
CID 135821179
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 135429075

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide (CID 33032493) is N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide is CCN(Cc1cccs1)C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The InChIKey is SLSXCBDATZEKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-19(11-13-7-5-9-22-13)17(21)15-10-12-6-3-4-8-14(12)16(20)18-15/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-oxo-N-(thiophen-2-ylmethyl)-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 33032493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).