1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate

C17H16N2O2S — CID 95971625

IUPAC1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate
SMILESCSCC(C(=O)Oc1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-22-11-15(12-5-3-2-4-6-12)17(20)21-14-7-8-16-13(9-14)10-18-19-16/h2-10,15H,11H2,1H3,(H,18,19)
InChIKeyOOQOMHWUUOLFAQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.62
Rot. Bonds5

About 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate

1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate (PubChem CID 95971625) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate.

Molecular Properties

Compound Name1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate
PubChem CID95971625
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate
SMILESCSCC(C(=O)Oc1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-22-11-15(12-5-3-2-4-6-12)17(20)21-14-7-8-16-13(9-14)10-18-19-16/h2-10,15H,11H2,1H3,(H,18,19)
InChIKeyOOQOMHWUUOLFAQ-UHFFFAOYSA-N
XLogP3.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate?
The IUPAC name of 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate (CID 95971625) is 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate.
What is the SMILES notation for 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate?
The canonical SMILES for 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate is CSCC(C(=O)Oc1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate?
The InChIKey is OOQOMHWUUOLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-22-11-15(12-5-3-2-4-6-12)17(20)21-14-7-8-16-13(9-14)10-18-19-16/h2-10,15H,11H2,1H3,(H,18,19).
What are the key properties of 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate?
1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate has a molecular weight of 312.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-5-yl (2S)-3-methylsulfanyl-2-phenylpropanoate is sourced from PubChem (CID 95971625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).