propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

C21H24N4O4S — CID 78228858

IUPACpropan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSC2NNC(c3ccccc3)C(=O)N2)c1
InChIInChI=1S/C21H24N4O4S/c1-13(2)29-20(28)15-9-6-10-16(11-15)22-17(26)12-30-21-23-19(27)18(24-25-21)14-7-4-3-5-8-14/h3-11,13,18,21,24-25H,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBKCHPMRIFSXAEN-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.17
Rot. Bonds7

About propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 78228858) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID78228858
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namepropan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSC2NNC(c3ccccc3)C(=O)N2)c1
InChIInChI=1S/C21H24N4O4S/c1-13(2)29-20(28)15-9-6-10-16(11-15)22-17(26)12-30-21-23-19(27)18(24-25-21)14-7-4-3-5-8-14/h3-11,13,18,21,24-25H,12H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBKCHPMRIFSXAEN-UHFFFAOYSA-N
XLogP2.17
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate (CID 78228858) is propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSC2NNC(c3ccccc3)C(=O)N2)c1.
What is the InChIKey of propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BKCHPMRIFSXAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(2)29-20(28)15-9-6-10-16(11-15)22-17(26)12-30-21-23-19(27)18(24-25-21)14-7-4-3-5-8-14/h3-11,13,18,21,24-25H,12H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 428.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(5-oxo-6-phenyl-1,2,4-triazinan-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 78228858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).