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

C24H35NO6S — CID 12898795

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1OCCCC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C24H35NO6S/c1-5-7-9-30-21-12-18-11-20(24(28)29)25(23(27)16(3)15-32-17(4)26)14-19(18)13-22(21)31-10-8-6-2/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,28,29)
InChIKeyIUZOHNQKWFZZBQ-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.30
Rot. Bonds12

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

2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12898795) has the molecular formula C24H35NO6S and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12898795
Molecular FormulaC24H35NO6S
Molecular Weight465.61 g/mol
Exact Mass465.22
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1OCCCC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C24H35NO6S/c1-5-7-9-30-21-12-18-11-20(24(28)29)25(23(27)16(3)15-32-17(4)26)14-19(18)13-22(21)31-10-8-6-2/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,28,29)
InChIKeyIUZOHNQKWFZZBQ-UHFFFAOYSA-N
XLogP4.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12898795) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCOc1cc2c(cc1OCCCC)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-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IUZOHNQKWFZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6S/c1-5-7-9-30-21-12-18-11-20(24(28)29)25(23(27)16(3)15-32-17(4)26)14-19(18)13-22(21)31-10-8-6-2/h12-13,16,20H,5-11,14-15H2,1-4H3,(H,28,29).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 465.61 g/mol, XLogP of 4.30, 12 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-dibutoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12898795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).