methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate

C15H16N2O2S — CID 103420034

IUPACmethyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCc3ccccc3C2)cc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14-12(16)8-13(20-14)17-7-6-10-4-2-3-5-11(10)9-17/h2-5,8H,6-7,9,16H2,1H3
InChIKeyHHENJGSERJVIDT-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate

methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate (PubChem CID 103420034) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
PubChem CID103420034
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Namemethyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCc3ccccc3C2)cc1N
InChIInChI=1S/C15H16N2O2S/c1-19-15(18)14-12(16)8-13(20-14)17-7-6-10-4-2-3-5-11(10)9-17/h2-5,8H,6-7,9,16H2,1H3
InChIKeyHHENJGSERJVIDT-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophen-2-yl]-cyclopropylmethanone
CID 103420026
3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxythiophene-2-carboxamide
CID 103420038
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648
methyl 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophene-2-carboxylate
CID 35184726
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,3-thiazole-5-carboxylate
CID 80572955
methyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazine-2-carboxylate
CID 66457745
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
methyl 4-amino-5-cyano-2-(1,3-dihydroisoindol-2-yl)thiophene-3-carboxylate
CID 103418211
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate (CID 103420034) is methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(N2CCc3ccccc3C2)cc1N.
What is the InChIKey of methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate?
The InChIKey is HHENJGSERJVIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-19-15(18)14-12(16)8-13(20-14)17-7-6-10-4-2-3-5-11(10)9-17/h2-5,8H,6-7,9,16H2,1H3.
What are the key properties of methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate?
methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3,4-dihydro-1H-isoquinolin-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 103420034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).