methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

C19H14ClF4NO3S — CID 118667010

IUPACmethyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(F)c(OCc3ccc(C(F)(F)F)nc3C)cc(Cl)c12
InChIInChI=1S/C19H14ClF4NO3S/c1-9-10(3-4-14(25-9)19(22,23)24)7-28-13-6-12(20)16-11(5-15(26)27-2)8-29-18(16)17(13)21/h3-4,6,8H,5,7H2,1-2H3
InChIKeyDWDHHCSLPHBGSU-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.71
Rot. Bonds5

About methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 118667010) has the molecular formula C19H14ClF4NO3S and a molecular weight of 447.84 g/mol. Its IUPAC name is methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID118667010
Molecular FormulaC19H14ClF4NO3S
Molecular Weight447.84 g/mol
Exact Mass447.03
IUPAC Namemethyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2c(F)c(OCc3ccc(C(F)(F)F)nc3C)cc(Cl)c12
InChIInChI=1S/C19H14ClF4NO3S/c1-9-10(3-4-14(25-9)19(22,23)24)7-28-13-6-12(20)16-11(5-15(26)27-2)8-29-18(16)17(13)21/h3-4,6,8H,5,7H2,1-2H3
InChIKeyDWDHHCSLPHBGSU-UHFFFAOYSA-N
XLogP5.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-chloro-6-[[(5S)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
CID 139369879
2-(4-Chloro-6-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432399
2-[4,7-Dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid
CID 162668091
US11312709, Example 8
CID 139369860
US11312709, Example 4b
CID 139386404
US11312709, Example 5b
CID 139386405
US11312709, Example 4a
CID 139386578
US11312709, Example 2a
CID 139386579
US11312709, Example 3a
CID 153332323
US11312709, Example 3b
CID 156086975
US11312709, Example 1b
CID 139369990
US11312709, Example 2b
CID 139370016

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate (CID 118667010) is methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2c(F)c(OCc3ccc(C(F)(F)F)nc3C)cc(Cl)c12.
What is the InChIKey of methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is DWDHHCSLPHBGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4NO3S/c1-9-10(3-4-14(25-9)19(22,23)24)7-28-13-6-12(20)16-11(5-15(26)27-2)8-29-18(16)17(13)21/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 447.84 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-7-fluoro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 118667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).