(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone

C36H33N5O2S — CID 159322324

IUPAC(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone
SMILESCC(=N[S@@](=O)C(C)(C)C)c1cc2cccnc2nc1-c1ccccc1.CC(=O)c1cc2cccnc2nc1-c1ccccc1
InChIInChI=1S/C20H21N3OS.C16H12N2O/c1-14(23-25(24)20(2,3)4)17-13-16-11-8-12-21-19(16)22-18(17)15-9-6-5-7-10-15;1-11(19)14-10-13-8-5-9-17-16(13)18-15(14)12-6-3-2-4-7-12/h5-13H,1-4H3;2-10H,1H3/t25-;/m0./s1
InChIKeyLDXPUZUIXLEIJS-UQIIZPHYSA-N
MW599.76 g/mol
LogP8.07
Rot. Bonds5

About (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone

(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone (PubChem CID 159322324) has the molecular formula C36H33N5O2S and a molecular weight of 599.76 g/mol. Its IUPAC name is (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone.

Molecular Properties

Compound Name(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone
PubChem CID159322324
Molecular FormulaC36H33N5O2S
Molecular Weight599.76 g/mol
Exact Mass599.24
IUPAC Name(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone
SMILESCC(=N[S@@](=O)C(C)(C)C)c1cc2cccnc2nc1-c1ccccc1.CC(=O)c1cc2cccnc2nc1-c1ccccc1
InChIInChI=1S/C20H21N3OS.C16H12N2O/c1-14(23-25(24)20(2,3)4)17-13-16-11-8-12-21-19(16)22-18(17)15-9-6-5-7-10-15;1-11(19)14-10-13-8-5-9-17-16(13)18-15(14)12-6-3-2-4-7-12/h5-13H,1-4H3;2-10H,1H3/t25-;/m0./s1
InChIKeyLDXPUZUIXLEIJS-UQIIZPHYSA-N
XLogP8.07
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?
The IUPAC name of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone (CID 159322324) is (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone.
What is the SMILES notation for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?
The canonical SMILES for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone is CC(=N[S@@](=O)C(C)(C)C)c1cc2cccnc2nc1-c1ccccc1.CC(=O)c1cc2cccnc2nc1-c1ccccc1.
What is the InChIKey of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?
The InChIKey is LDXPUZUIXLEIJS-UQIIZPHYSA-N. The full InChI is InChI=1S/C20H21N3OS.C16H12N2O/c1-14(23-25(24)20(2,3)4)17-13-16-11-8-12-21-19(16)22-18(17)15-9-6-5-7-10-15;1-11(19)14-10-13-8-5-9-17-16(13)18-15(14)12-6-3-2-4-7-12/h5-13H,1-4H3;2-10H,1H3/t25-;/m0./s1.
What are the key properties of (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone?
(S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone has a molecular weight of 599.76 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[1-(2-phenyl-1,8-naphthyridin-3-yl)ethylidene]propane-2-sulfinamide;1-(2-phenyl-1,8-naphthyridin-3-yl)ethanone is sourced from PubChem (CID 159322324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).