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

C18H23NO6S — CID 12898791

IUPAC2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C18H23NO6S/c1-10(9-26-11(2)20)17(21)19-8-13-7-16(25-4)15(24-3)6-12(13)5-14(19)18(22)23/h6-7,10,14H,5,8-9H2,1-4H3,(H,22,23)
InChIKeyNLEPOKRZUKVHKD-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.96
Rot. Bonds6

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

2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 12898791) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID12898791
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)CSC(C)=O)C(C(=O)O)C2
InChIInChI=1S/C18H23NO6S/c1-10(9-26-11(2)20)17(21)19-8-13-7-16(25-4)15(24-3)6-12(13)5-14(19)18(22)23/h6-7,10,14H,5,8-9H2,1-4H3,(H,22,23)
InChIKeyNLEPOKRZUKVHKD-UHFFFAOYSA-N
XLogP1.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.96
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-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 12898791) is 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)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-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NLEPOKRZUKVHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-10(9-26-11(2)20)17(21)19-8-13-7-16(25-4)15(24-3)6-12(13)5-14(19)18(22)23/h6-7,10,14H,5,8-9H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-acetylsulfanyl-2-methylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 1.96, 6 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-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 12898791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).