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

C23H17NO4S — CID 10408868

IUPACS-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate
SMILESO=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO4S/c25-20(15-9-3-1-4-10-15)19(23(28)29-16-11-5-2-6-12-16)24-21(26)17-13-7-8-14-18(17)22(24)27/h1-14,19-20,25H/t19-,20+/m1/s1
InChIKeyFJGPYWUPBNATBN-UXHICEINSA-N
MW403.46 g/mol
LogP3.70
Rot. Bonds5

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

S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate (PubChem CID 10408868) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate
PubChem CID10408868
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC NameS-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate
SMILESO=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO4S/c25-20(15-9-3-1-4-10-15)19(23(28)29-16-11-5-2-6-12-16)24-21(26)17-13-7-8-14-18(17)22(24)27/h1-14,19-20,25H/t19-,20+/m1/s1
InChIKeyFJGPYWUPBNATBN-UXHICEINSA-N
XLogP3.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate (CID 10408868) is S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate is O=C(Sc1ccccc1)[C@@H]([C@@H](O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate?
The InChIKey is FJGPYWUPBNATBN-UXHICEINSA-N. The full InChI is InChI=1S/C23H17NO4S/c25-20(15-9-3-1-4-10-15)19(23(28)29-16-11-5-2-6-12-16)24-21(26)17-13-7-8-14-18(17)22(24)27/h1-14,19-20,25H/t19-,20+/m1/s1.
What are the key properties of S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate?
S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate has a molecular weight of 403.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 10408868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).