[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium

C20H23ClN2O3S — CID 174001652

IUPAC[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium
SMILESC=C[C@H](OC(=O)c1ccccc1)[C@H](N[S+]([O-])C(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C20H23ClN2O3S/c1-5-17(26-19(24)14-9-7-6-8-10-14)18(23-27(25)20(2,3)4)16-13-15(21)11-12-22-16/h5-13,17-18,23H,1H2,2-4H3/t17-,18+,27?/m0/s1
InChIKeyHMLATRNFNDMRFK-RIGXQMBPSA-N
MW406.94 g/mol
LogP4.24
Rot. Bonds7

About [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium

[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174001652) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium
PubChem CID174001652
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium
SMILESC=C[C@H](OC(=O)c1ccccc1)[C@H](N[S+]([O-])C(C)(C)C)c1cc(Cl)ccn1
InChIInChI=1S/C20H23ClN2O3S/c1-5-17(26-19(24)14-9-7-6-8-10-14)18(23-27(25)20(2,3)4)16-13-15(21)11-12-22-16/h5-13,17-18,23H,1H2,2-4H3/t17-,18+,27?/m0/s1
InChIKeyHMLATRNFNDMRFK-RIGXQMBPSA-N
XLogP4.24
TPSA74.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S)-1-(4-chloro-2-pyridinyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-en-2-yl] propanoate
CID 167015590
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(1R)-1-(4-chloro-2-pyridinyl)ethyl] acetate
CID 101372660
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
1,1,1-trichloropropan-2-yl benzoate
CID 569862
1-cyanoprop-2-enyl benzoate
CID 13229624
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
(6-oxo-6-phenylhex-1-en-3-yl) benzoate
CID 132598620
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073

Frequently Asked Questions

What is the IUPAC name of [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium (CID 174001652) is [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium is C=C[C@H](OC(=O)c1ccccc1)[C@H](N[S+]([O-])C(C)(C)C)c1cc(Cl)ccn1.
What is the InChIKey of [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is HMLATRNFNDMRFK-RIGXQMBPSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-5-17(26-19(24)14-9-7-6-8-10-14)18(23-27(25)20(2,3)4)16-13-15(21)11-12-22-16/h5-13,17-18,23H,1H2,2-4H3/t17-,18+,27?/m0/s1.
What are the key properties of [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium?
[[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 406.94 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2S)-2-benzoyloxy-1-(4-chloro-2-pyridinyl)but-3-enyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174001652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).