3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol

C19H17F3NO2PS — CID 130284414

IUPAC3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(P)c12
InChIInChI=1S/C19H17F3NO2PS/c1-10(24)5-13-9-27-16-7-14(6-15(26)18(13)16)25-8-12-3-4-17(19(20,21)22)23-11(12)2/h3-4,6-7,9,24H,1,5,8,26H2,2H3
InChIKeyKMXVREMMNZFCGN-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.32
Rot. Bonds5

About 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol

3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol (PubChem CID 130284414) has the molecular formula C19H17F3NO2PS and a molecular weight of 411.39 g/mol. Its IUPAC name is 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol
PubChem CID130284414
Molecular FormulaC19H17F3NO2PS
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol
SMILESC=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(P)c12
InChIInChI=1S/C19H17F3NO2PS/c1-10(24)5-13-9-27-16-7-14(6-15(26)18(13)16)25-8-12-3-4-17(19(20,21)22)23-11(12)2/h3-4,6-7,9,24H,1,5,8,26H2,2H3
InChIKeyKMXVREMMNZFCGN-UHFFFAOYSA-N
XLogP5.32
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol 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 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol?
The IUPAC name of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol (CID 130284414) is 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol.
What is the SMILES notation for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol?
The canonical SMILES for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol is C=C(O)Cc1csc2cc(OCc3ccc(C(F)(F)F)nc3C)cc(P)c12.
What is the InChIKey of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol?
The InChIKey is KMXVREMMNZFCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3NO2PS/c1-10(24)5-13-9-27-16-7-14(6-15(26)18(13)16)25-8-12-3-4-17(19(20,21)22)23-11(12)2/h3-4,6-7,9,24H,1,5,8,26H2,2H3.
What are the key properties of 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol?
3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol has a molecular weight of 411.39 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-4-phosphanyl-1-benzothiophen-3-yl]prop-1-en-2-ol is sourced from PubChem (CID 130284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).