[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate

C30H29N5O7S2 — CID 127039623

IUPAC[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIInChI=1S/C30H29N5O7S2/c1-20(36)41-26-15-9-22(19-27(26)42-21(2)37)10-16-28(38)32-17-6-18-43-30-33-29(35(34-30)24-7-4-3-5-8-24)23-11-13-25(14-12-23)44(31,39)40/h3-5,7-16,19H,6,17-18H2,1-2H3,(H,32,38)(H2,31,39,40)/b16-10+
InChIKeyRSNMNRSOGNRHRZ-MHWRWJLKSA-N
MW635.72 g/mol
LogP3.74
Rot. Bonds12

About [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate

[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate (PubChem CID 127039623) has the molecular formula C30H29N5O7S2 and a molecular weight of 635.72 g/mol. Its IUPAC name is [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate
PubChem CID127039623
Molecular FormulaC30H29N5O7S2
Molecular Weight635.72 g/mol
Exact Mass635.15
IUPAC Name[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIInChI=1S/C30H29N5O7S2/c1-20(36)41-26-15-9-22(19-27(26)42-21(2)37)10-16-28(38)32-17-6-18-43-30-33-29(35(34-30)24-7-4-3-5-8-24)23-11-13-25(14-12-23)44(31,39)40/h3-5,7-16,19H,6,17-18H2,1-2H3,(H,32,38)(H2,31,39,40)/b16-10+
InChIKeyRSNMNRSOGNRHRZ-MHWRWJLKSA-N
XLogP3.74
TPSA172.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate (CID 127039623) is [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate?
The InChIKey is RSNMNRSOGNRHRZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C30H29N5O7S2/c1-20(36)41-26-15-9-22(19-27(26)42-21(2)37)10-16-28(38)32-17-6-18-43-30-33-29(35(34-30)24-7-4-3-5-8-24)23-11-13-25(14-12-23)44(31,39)40/h3-5,7-16,19H,6,17-18H2,1-2H3,(H,32,38)(H2,31,39,40)/b16-10+.
What are the key properties of [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate?
[2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate has a molecular weight of 635.72 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(E)-3-oxo-3-[3-[[1-phenyl-5-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propylamino]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 127039623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).