tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H26N2O2S — CID 114284692

IUPACtert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1CNCc1cccs1
InChIInChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-11-10-15-7-4-5-9-17(15)18(22)14-21-13-16-8-6-12-25-16/h4-9,12,18,21H,10-11,13-14H2,1-3H3
InChIKeyAYPRUPLTYPYAOX-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 114284692) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID114284692
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Nametert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1CNCc1cccs1
InChIInChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-11-10-15-7-4-5-9-17(15)18(22)14-21-13-16-8-6-12-25-16/h4-9,12,18,21H,10-11,13-14H2,1-3H3
InChIKeyAYPRUPLTYPYAOX-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
tert-butyl 4-(thiophen-2-ylmethylamino)piperidine-1-carboxylate
CID 43652164
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
2-(cyclopropanecarbonyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838143
tert-butyl 1-(2-chloro-5-formylfuran-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140937193
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 114284692) is tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1CNCc1cccs1.
What is the InChIKey of tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AYPRUPLTYPYAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-20(2,3)24-19(23)22-11-10-15-7-4-5-9-17(15)18(22)14-21-13-16-8-6-12-25-16/h4-9,12,18,21H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 358.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(thiophen-2-ylmethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 114284692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).