methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate

C17H22N4O4S3 — CID 102434309

IUPACmethyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
SMILESCOC(=O)CNC(=S)CNC(=S)CNC(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O4S3/c1-24-16(22)10-20-14(27)8-18-13(26)7-19-15(28)9-21-17(23)25-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,18,26)(H,19,28)(H,20,27)(H,21,23)
InChIKeyMPHJGHKOYPQUMW-UHFFFAOYSA-N
MW442.59 g/mol
LogP0.84
Rot. Bonds10

About methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate

methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate (PubChem CID 102434309) has the molecular formula C17H22N4O4S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
PubChem CID102434309
Molecular FormulaC17H22N4O4S3
Molecular Weight442.59 g/mol
Exact Mass442.08
IUPAC Namemethyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
SMILESCOC(=O)CNC(=S)CNC(=S)CNC(=S)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O4S3/c1-24-16(22)10-20-14(27)8-18-13(26)7-19-15(28)9-21-17(23)25-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,18,26)(H,19,28)(H,20,27)(H,21,23)
InChIKeyMPHJGHKOYPQUMW-UHFFFAOYSA-N
XLogP0.84
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate (CID 102434309) is methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate is COC(=O)CNC(=S)CNC(=S)CNC(=S)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate?
The InChIKey is MPHJGHKOYPQUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S3/c1-24-16(22)10-20-14(27)8-18-13(26)7-19-15(28)9-21-17(23)25-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,18,26)(H,19,28)(H,20,27)(H,21,23).
What are the key properties of methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate?
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate has a molecular weight of 442.59 g/mol, XLogP of 0.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate is sourced from PubChem (CID 102434309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).