methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate

C18H16F3NO2S — CID 122647942

IUPACmethyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(N)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C18H16F3NO2S/c1-17(22,9-16(23)24-2)10-3-5-14-12(7-10)13-8-11(18(19,20)21)4-6-15(13)25-14/h3-8H,9,22H2,1-2H3/t17-/m0/s1
InChIKeyMCDCAURMWVZYRM-KRWDZBQOSA-N
MW367.39 g/mol
LogP4.81
Rot. Bonds3

About methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate

methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate (PubChem CID 122647942) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
PubChem CID122647942
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Namemethyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate
SMILESCOC(=O)C[C@](C)(N)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1
InChIInChI=1S/C18H16F3NO2S/c1-17(22,9-16(23)24-2)10-3-5-14-12(7-10)13-8-11(18(19,20)21)4-6-15(13)25-14/h3-8H,9,22H2,1-2H3/t17-/m0/s1
InChIKeyMCDCAURMWVZYRM-KRWDZBQOSA-N
XLogP4.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The IUPAC name of methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate (CID 122647942) is methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate is COC(=O)C[C@](C)(N)c1ccc2sc3ccc(C(F)(F)F)cc3c2c1.
What is the InChIKey of methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
The InChIKey is MCDCAURMWVZYRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-17(22,9-16(23)24-2)10-3-5-14-12(7-10)13-8-11(18(19,20)21)4-6-15(13)25-14/h3-8H,9,22H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate?
methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate has a molecular weight of 367.39 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[8-(trifluoromethyl)dibenzothiophen-2-yl]butanoate is sourced from PubChem (CID 122647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).