2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H27NO6S — CID 12898794

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C20H27NO6S/c1-5-26-17-8-14-7-16(20(24)25)21(10-15(14)9-18(17)27-6-2)19(23)12(3)11-28-13(4)22/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,24,25)
InChIKeyMVIZPLWMNYMUIM-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.74
Rot. Bonds8

About 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12898794) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12898794
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C20H27NO6S/c1-5-26-17-8-14-7-16(20(24)25)21(10-15(14)9-18(17)27-6-2)19(23)12(3)11-28-13(4)22/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,24,25)
InChIKeyMVIZPLWMNYMUIM-UHFFFAOYSA-N
XLogP2.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12898794) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOc1cc2c(cc1OCC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MVIZPLWMNYMUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-5-26-17-8-14-7-16(20(24)25)21(10-15(14)9-18(17)27-6-2)19(23)12(3)11-28-13(4)22/h8-9,12,16H,5-7,10-11H2,1-4H3,(H,24,25).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 409.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12898794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).