methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate

C13H14N2O2S — CID 103140969

IUPACmethyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c2ccncc12
InChIInChI=1S/C13H14N2O2S/c1-17-13(16)5-7-18-12-3-2-11(14)9-4-6-15-8-10(9)12/h2-4,6,8H,5,7,14H2,1H3
InChIKeyVYUNLUAQCZLTRD-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate

methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate (PubChem CID 103140969) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
PubChem CID103140969
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c2ccncc12
InChIInChI=1S/C13H14N2O2S/c1-17-13(16)5-7-18-12-3-2-11(14)9-4-6-15-8-10(9)12/h2-4,6,8H,5,7,14H2,1H3
InChIKeyVYUNLUAQCZLTRD-UHFFFAOYSA-N
XLogP2.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-(3-methylbutylsulfanyl)isoquinolin-5-amine
CID 107748090
2-(5-aminoisoquinolin-8-yl)sulfanylethanol
CID 103140967
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
CID 43617645
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
8-(3-methoxyphenyl)sulfanylisoquinolin-5-amine
CID 103140873
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
8-(furan-2-ylmethylsulfanyl)isoquinolin-5-amine
CID 103140935
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
CID 53256614
2-[(5-aminoisoquinolin-8-yl)-ethylamino]-N-ethylacetamide
CID 103137754
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate (CID 103140969) is methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate is COC(=O)CCSc1ccc(N)c2ccncc12.
What is the InChIKey of methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate?
The InChIKey is VYUNLUAQCZLTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-17-13(16)5-7-18-12-3-2-11(14)9-4-6-15-8-10(9)12/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate?
methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate has a molecular weight of 262.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate is sourced from PubChem (CID 103140969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).