[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate

C16H21F3NO4PS — CID 163540101

IUPAC[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate
SMILESCc1sc2cc(C(F)(F)F)ccc2c1CCC[C@](C)(N)COP(=O)(O)O
InChIInChI=1S/C16H21F3NO4PS/c1-10-12(4-3-7-15(2,20)9-24-25(21,22)23)13-6-5-11(16(17,18)19)8-14(13)26-10/h5-6,8H,3-4,7,9,20H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyFAJWTOCRASTCOC-HNNXBMFYSA-N
MW411.38 g/mol
LogP4.38
Rot. Bonds7

About [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate

[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate (PubChem CID 163540101) has the molecular formula C16H21F3NO4PS and a molecular weight of 411.38 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate
PubChem CID163540101
Molecular FormulaC16H21F3NO4PS
Molecular Weight411.38 g/mol
Exact Mass411.09
IUPAC Name[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate
SMILESCc1sc2cc(C(F)(F)F)ccc2c1CCC[C@](C)(N)COP(=O)(O)O
InChIInChI=1S/C16H21F3NO4PS/c1-10-12(4-3-7-15(2,20)9-24-25(21,22)23)13-6-5-11(16(17,18)19)8-14(13)26-10/h5-6,8H,3-4,7,9,20H2,1-2H3,(H2,21,22,23)/t15-/m0/s1
InChIKeyFAJWTOCRASTCOC-HNNXBMFYSA-N
XLogP4.38
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate 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 [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate (CID 163540101) is [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate is Cc1sc2cc(C(F)(F)F)ccc2c1CCC[C@](C)(N)COP(=O)(O)O.
What is the InChIKey of [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate?
The InChIKey is FAJWTOCRASTCOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21F3NO4PS/c1-10-12(4-3-7-15(2,20)9-24-25(21,22)23)13-6-5-11(16(17,18)19)8-14(13)26-10/h5-6,8H,3-4,7,9,20H2,1-2H3,(H2,21,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate has a molecular weight of 411.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-5-[2-methyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]pentyl] dihydrogen phosphate is sourced from PubChem (CID 163540101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).