2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid

C18H10ClF4NO4S — CID 139386580

IUPAC2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(F)c(O[C@H]3COc4nc(C(F)(F)F)ccc43)cc(Cl)c12
InChIInChI=1S/C18H10ClF4NO4S/c19-9-4-10(15(20)16-14(9)7(6-29-16)3-13(25)26)28-11-5-27-17-8(11)1-2-12(24-17)18(21,22)23/h1-2,4,6,11H,3,5H2,(H,25,26)/t11-/m0/s1
InChIKeyWYDPSHZQLAAEDF-NSHDSACASA-N
MW447.79 g/mol
LogP5.25
Rot. Bonds4

About 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid

2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 139386580) has the molecular formula C18H10ClF4NO4S and a molecular weight of 447.79 g/mol. Its IUPAC name is 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID139386580
Molecular FormulaC18H10ClF4NO4S
Molecular Weight447.79 g/mol
Exact Mass447.00
IUPAC Name2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2c(F)c(O[C@H]3COc4nc(C(F)(F)F)ccc43)cc(Cl)c12
InChIInChI=1S/C18H10ClF4NO4S/c19-9-4-10(15(20)16-14(9)7(6-29-16)3-13(25)26)28-11-5-27-17-8(11)1-2-12(24-17)18(21,22)23/h1-2,4,6,11H,3,5H2,(H,25,26)/t11-/m0/s1
InChIKeyWYDPSHZQLAAEDF-NSHDSACASA-N
XLogP5.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid (CID 139386580) is 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2c(F)c(O[C@H]3COc4nc(C(F)(F)F)ccc43)cc(Cl)c12.
What is the InChIKey of 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is WYDPSHZQLAAEDF-NSHDSACASA-N. The full InChI is InChI=1S/C18H10ClF4NO4S/c19-9-4-10(15(20)16-14(9)7(6-29-16)3-13(25)26)28-11-5-27-17-8(11)1-2-12(24-17)18(21,22)23/h1-2,4,6,11H,3,5H2,(H,25,26)/t11-/m0/s1.
What are the key properties of 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 447.79 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-fluoro-6-[[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]oxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139386580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).