tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium

C15H20N2O2S — CID 173185613

IUPACtert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium
SMILESC=C1c2ccccc2C(=O)N(C)[C@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C15H20N2O2S/c1-10-11-8-6-7-9-12(11)14(18)17(5)13(10)16-20(19)15(2,3)4/h6-9,13,16H,1H2,2-5H3/t13-,20?/m1/s1
InChIKeyCBWILASKCGGWFH-CRIUFTBBSA-N
MW292.40 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium

tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium (PubChem CID 173185613) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium
PubChem CID173185613
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nametert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium
SMILESC=C1c2ccccc2C(=O)N(C)[C@H]1N[S+]([O-])C(C)(C)C
InChIInChI=1S/C15H20N2O2S/c1-10-11-8-6-7-9-12(11)14(18)17(5)13(10)16-20(19)15(2,3)4/h6-9,13,16H,1H2,2-5H3/t13-,20?/m1/s1
InChIKeyCBWILASKCGGWFH-CRIUFTBBSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium (CID 173185613) is tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium is C=C1c2ccccc2C(=O)N(C)[C@H]1N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium?
The InChIKey is CBWILASKCGGWFH-CRIUFTBBSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10-11-8-6-7-9-12(11)14(18)17(5)13(10)16-20(19)15(2,3)4/h6-9,13,16H,1H2,2-5H3/t13-,20?/m1/s1.
What are the key properties of tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium?
tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium has a molecular weight of 292.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-2-methyl-4-methylidene-1-oxo-3H-isoquinolin-3-yl]amino]-oxidosulfanium is sourced from PubChem (CID 173185613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).