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

C21H29NO6S — CID 12898799

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1OC)CC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C2
InChIInChI=1S/C21H29NO6S/c1-5-6-7-28-19-10-16-11-22(20(24)13(2)12-29-14(3)23)17(21(25)26)8-15(16)9-18(19)27-4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,25,26)
InChIKeyGQGKHHLQXNORBF-UHFFFAOYSA-N
MW423.53 g/mol
LogP3.13
Rot. Bonds9

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

2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12898799) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12898799
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1cc2c(cc1OC)CC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C2
InChIInChI=1S/C21H29NO6S/c1-5-6-7-28-19-10-16-11-22(20(24)13(2)12-29-14(3)23)17(21(25)26)8-15(16)9-18(19)27-4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,25,26)
InChIKeyGQGKHHLQXNORBF-UHFFFAOYSA-N
XLogP3.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.13
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)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12898799) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCOc1cc2c(cc1OC)CC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C2.
What is the InChIKey of 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GQGKHHLQXNORBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-5-6-7-28-19-10-16-11-22(20(24)13(2)12-29-14(3)23)17(21(25)26)8-15(16)9-18(19)27-4/h9-10,13,17H,5-8,11-12H2,1-4H3,(H,25,26).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 3.13, 9 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)-7-butoxy-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12898799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).