[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate

C14H17NO4S — CID 88697542

IUPAC[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate
SMILESCC(CS)C(=O)N1Cc2ccccc2CC1OC(=O)O
InChIInChI=1S/C14H17NO4S/c1-9(8-20)13(16)15-7-11-5-3-2-4-10(11)6-12(15)19-14(17)18/h2-5,9,12,20H,6-8H2,1H3,(H,17,18)
InChIKeyFUIFBEGQVQEFRJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.16
Rot. Bonds3

About [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate

[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate (PubChem CID 88697542) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate
PubChem CID88697542
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate
SMILESCC(CS)C(=O)N1Cc2ccccc2CC1OC(=O)O
InChIInChI=1S/C14H17NO4S/c1-9(8-20)13(16)15-7-11-5-3-2-4-10(11)6-12(15)19-14(17)18/h2-5,9,12,20H,6-8H2,1H3,(H,17,18)
InChIKeyFUIFBEGQVQEFRJ-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate (CID 88697542) is [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate is CC(CS)C(=O)N1Cc2ccccc2CC1OC(=O)O.
What is the InChIKey of [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate?
The InChIKey is FUIFBEGQVQEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(8-20)13(16)15-7-11-5-3-2-4-10(11)6-12(15)19-14(17)18/h2-5,9,12,20H,6-8H2,1H3,(H,17,18).
What are the key properties of [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate?
[2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate has a molecular weight of 295.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-sulfanylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 88697542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).