S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate

C25H21NO5S — CID 10072293

IUPACS-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate
SMILESCOCO[C@@H](c1ccccc1)[C@@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21NO5S/c1-30-16-31-22(17-10-4-2-5-11-17)21(25(29)32-18-12-6-3-7-13-18)26-23(27)19-14-8-9-15-20(19)24(26)28/h2-15,21-22H,16H2,1H3/t21-,22-/m0/s1
InChIKeyBXDXLSUVABWMSQ-VXKWHMMOSA-N
MW447.51 g/mol
LogP4.33
Rot. Bonds8

About S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate

S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate (PubChem CID 10072293) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate
PubChem CID10072293
Molecular FormulaC25H21NO5S
Molecular Weight447.51 g/mol
Exact Mass447.11
IUPAC NameS-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate
SMILESCOCO[C@@H](c1ccccc1)[C@@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21NO5S/c1-30-16-31-22(17-10-4-2-5-11-17)21(25(29)32-18-12-6-3-7-13-18)26-23(27)19-14-8-9-15-20(19)24(26)28/h2-15,21-22H,16H2,1H3/t21-,22-/m0/s1
InChIKeyBXDXLSUVABWMSQ-VXKWHMMOSA-N
XLogP4.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate (CID 10072293) is S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate is COCO[C@@H](c1ccccc1)[C@@H](C(=O)Sc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate?
The InChIKey is BXDXLSUVABWMSQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-30-16-31-22(17-10-4-2-5-11-17)21(25(29)32-18-12-6-3-7-13-18)26-23(27)19-14-8-9-15-20(19)24(26)28/h2-15,21-22H,16H2,1H3/t21-,22-/m0/s1.
What are the key properties of S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate?
S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate has a molecular weight of 447.51 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(methoxymethoxy)-3-phenylpropanethioate is sourced from PubChem (CID 10072293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).