S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate

C32H25N3O2S2 — CID 11060659

IUPACS-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate
SMILESNC(Cc1ccccc1)C(=O)Sc1nnc(-c2ccc3c(c2)Sc2ccccc2O3)cc1Cc1ccccc1
InChIInChI=1S/C32H25N3O2S2/c33-25(18-22-11-5-2-6-12-22)32(36)39-31-24(17-21-9-3-1-4-10-21)19-26(34-35-31)23-15-16-28-30(20-23)38-29-14-8-7-13-27(29)37-28/h1-16,19-20,25H,17-18,33H2
InChIKeyAQQBYNSFSWBZEG-UHFFFAOYSA-N
MW547.71 g/mol
LogP7.18
Rot. Bonds7

About S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate

S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate (PubChem CID 11060659) has the molecular formula C32H25N3O2S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate
PubChem CID11060659
Molecular FormulaC32H25N3O2S2
Molecular Weight547.71 g/mol
Exact Mass547.14
IUPAC NameS-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate
SMILESNC(Cc1ccccc1)C(=O)Sc1nnc(-c2ccc3c(c2)Sc2ccccc2O3)cc1Cc1ccccc1
InChIInChI=1S/C32H25N3O2S2/c33-25(18-22-11-5-2-6-12-22)32(36)39-31-24(17-21-9-3-1-4-10-21)19-26(34-35-31)23-15-16-28-30(20-23)38-29-14-8-7-13-27(29)37-28/h1-16,19-20,25H,17-18,33H2
InChIKeyAQQBYNSFSWBZEG-UHFFFAOYSA-N
XLogP7.18
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2-phenylethyl)-sulfinatoamino]phenoxathiine
CID 57143804
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-amino-1,4-diphenylbutan-2-one
CID 20792391
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
CID 161287727
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate?
The IUPAC name of S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate (CID 11060659) is S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate.
What is the SMILES notation for S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate?
The canonical SMILES for S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate is NC(Cc1ccccc1)C(=O)Sc1nnc(-c2ccc3c(c2)Sc2ccccc2O3)cc1Cc1ccccc1.
What is the InChIKey of S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate?
The InChIKey is AQQBYNSFSWBZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O2S2/c33-25(18-22-11-5-2-6-12-22)32(36)39-31-24(17-21-9-3-1-4-10-21)19-26(34-35-31)23-15-16-28-30(20-23)38-29-14-8-7-13-27(29)37-28/h1-16,19-20,25H,17-18,33H2.
What are the key properties of S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate?
S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate has a molecular weight of 547.71 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-benzyl-6-phenoxathiin-2-ylpyridazin-3-yl) 2-amino-3-phenylpropanethioate is sourced from PubChem (CID 11060659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).