S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate

C14H16N2O3S — CID 170822691

IUPACS-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H16N2O3S/c1-8(17)20-7-12(18)13(19)11-6-16-14(15)10-5-3-2-4-9(10)11/h2-6,12-13,18-19H,7H2,1H3,(H2,15,16)
InChIKeySXHSEVJLBOCISV-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.49
Rot. Bonds4

About S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822691) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822691
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC NameS-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cnc(N)c2ccccc12
InChIInChI=1S/C14H16N2O3S/c1-8(17)20-7-12(18)13(19)11-6-16-14(15)10-5-3-2-4-9(10)11/h2-6,12-13,18-19H,7H2,1H3,(H2,15,16)
InChIKeySXHSEVJLBOCISV-UHFFFAOYSA-N
XLogP1.49
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[3-(3-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170821449
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822663
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639

Frequently Asked Questions

What is the IUPAC name of S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170822691) is S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cnc(N)c2ccccc12.
What is the InChIKey of S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is SXHSEVJLBOCISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8(17)20-7-12(18)13(19)11-6-16-14(15)10-5-3-2-4-9(10)11/h2-6,12-13,18-19H,7H2,1H3,(H2,15,16).
What are the key properties of S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 292.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).