N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide

C23H22N2O3S — CID 7526083

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O3S/c26-23(17-7-8-20-21(12-17)28-15-27-20)24-13-19(22-6-3-11-29-22)25-10-9-16-4-1-2-5-18(16)14-25/h1-8,11-12,19H,9-10,13-15H2,(H,24,26)/t19-/m0/s1
InChIKeyMXTZTNQBICDSEM-IBGZPJMESA-N
MW406.51 g/mol
LogP4.01
Rot. Bonds5

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 7526083) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID7526083
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O3S/c26-23(17-7-8-20-21(12-17)28-15-27-20)24-13-19(22-6-3-11-29-22)25-10-9-16-4-1-2-5-18(16)14-25/h1-8,11-12,19H,9-10,13-15H2,(H,24,26)/t19-/m0/s1
InChIKeyMXTZTNQBICDSEM-IBGZPJMESA-N
XLogP4.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 18577910
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7526057
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 18577850
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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-ethyloxamide
CID 7526221
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-methoxybenzamide
CID 16810739
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 7525949

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 7526083) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MXTZTNQBICDSEM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-23(17-7-8-20-21(12-17)28-15-27-20)24-13-19(22-6-3-11-29-22)25-10-9-16-4-1-2-5-18(16)14-25/h1-8,11-12,19H,9-10,13-15H2,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7526083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).