(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one

C16H14N2O3S — CID 9288861

IUPAC(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)CSc3cccc[n+]3[O-])cc21
InChIInChI=1S/C16H14N2O3S/c1-10-12-8-11(5-6-13(12)17-16(10)20)14(19)9-22-15-4-2-3-7-18(15)21/h2-8,10H,9H2,1H3,(H,17,20)/t10-/m0/s1
InChIKeyBHQUKMYJAGUQMM-JTQLQIEISA-N
MW314.37 g/mol
LogP2.35
Rot. Bonds4

About (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one

(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one (PubChem CID 9288861) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one
PubChem CID9288861
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one
SMILESC[C@@H]1C(=O)Nc2ccc(C(=O)CSc3cccc[n+]3[O-])cc21
InChIInChI=1S/C16H14N2O3S/c1-10-12-8-11(5-6-13(12)17-16(10)20)14(19)9-22-15-4-2-3-7-18(15)21/h2-8,10H,9H2,1H3,(H,17,20)/t10-/m0/s1
InChIKeyBHQUKMYJAGUQMM-JTQLQIEISA-N
XLogP2.35
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one (CID 9288861) is (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one is C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3cccc[n+]3[O-])cc21.
What is the InChIKey of (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one?
The InChIKey is BHQUKMYJAGUQMM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-12-8-11(5-6-13(12)17-16(10)20)14(19)9-22-15-4-2-3-7-18(15)21/h2-8,10H,9H2,1H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one?
(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one has a molecular weight of 314.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 9288861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).