N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide

C23H24N2OS — CID 18577850

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H24N2OS/c1-17-6-4-9-19(14-17)23(26)24-15-21(22-10-5-13-27-22)25-12-11-18-7-2-3-8-20(18)16-25/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,24,26)
InChIKeyROBCZIQVAFFIBT-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.59
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide (PubChem CID 18577850) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
PubChem CID18577850
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H24N2OS/c1-17-6-4-9-19(14-17)23(26)24-15-21(22-10-5-13-27-22)25-12-11-18-7-2-3-8-20(18)16-25/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,24,26)
InChIKeyROBCZIQVAFFIBT-UHFFFAOYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012410
3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17011590
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
CID 7525955
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N'-propan-2-yloxamide
CID 7526223
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide (CID 18577850) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC(c2cccs2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide?
The InChIKey is ROBCZIQVAFFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-17-6-4-9-19(14-17)23(26)24-15-21(22-10-5-13-27-22)25-12-11-18-7-2-3-8-20(18)16-25/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,24,26).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide has a molecular weight of 376.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide is sourced from PubChem (CID 18577850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).