tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium

C15H19ClN2O3S — CID 174160468

IUPACtert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1cc(Cl)cc2c1CN(C(=O)O)CC2
InChIInChI=1S/C15H19ClN2O3S/c1-15(2,3)22(21)17-8-11-7-12(16)6-10-4-5-18(14(19)20)9-13(10)11/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyDAFHVXPDGBODDS-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium

tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium (PubChem CID 174160468) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium
PubChem CID174160468
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Nametert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1cc(Cl)cc2c1CN(C(=O)O)CC2
InChIInChI=1S/C15H19ClN2O3S/c1-15(2,3)22(21)17-8-11-7-12(16)6-10-4-5-18(14(19)20)9-13(10)11/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyDAFHVXPDGBODDS-UHFFFAOYSA-N
XLogP3.26
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium (CID 174160468) is tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=Cc1cc(Cl)cc2c1CN(C(=O)O)CC2.
What is the InChIKey of tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium?
The InChIKey is DAFHVXPDGBODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-15(2,3)22(21)17-8-11-7-12(16)6-10-4-5-18(14(19)20)9-13(10)11/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium?
tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium has a molecular weight of 342.85 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium is sourced from PubChem (CID 174160468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).