(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide

C26H19F4NO3S — CID 78323953

IUPAC(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F
InChIInChI=1S/C26H19F4NO3S/c27-18-6-4-17(5-7-18)25-24(21-11-8-19(32)15-22(21)35-25)34-20-9-1-16(2-10-20)3-12-23(33)31-14-13-26(28,29)30/h1-12,15,32H,13-14H2,(H,31,33)/b12-3+
InChIKeyYWHLHQCURMRZRL-KGVSQERTSA-N
MW501.50 g/mol
LogP7.29
Rot. Bonds7

About (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide

(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide (PubChem CID 78323953) has the molecular formula C26H19F4NO3S and a molecular weight of 501.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
PubChem CID78323953
Molecular FormulaC26H19F4NO3S
Molecular Weight501.50 g/mol
Exact Mass501.10
IUPAC Name(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F
InChIInChI=1S/C26H19F4NO3S/c27-18-6-4-17(5-7-18)25-24(21-11-8-19(32)15-22(21)35-25)34-20-9-1-16(2-10-20)3-12-23(33)31-14-13-26(28,29)30/h1-12,15,32H,13-14H2,(H,31,33)/b12-3+
InChIKeyYWHLHQCURMRZRL-KGVSQERTSA-N
XLogP7.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322700
(E)-3-[4-[[2-(3-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 78322698
(E)-3-[4-[[2-[2-(1,1-difluoroethyl)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid;(E)-4-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one;(E)-4-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 158643200
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
methyl 3-[5-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-2-pyridinyl]prop-2-enoate
CID 154041550
ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
CID 134288119
3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]-3-methylphenyl]prop-2-enoic acid
CID 123281381
2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetic acid
CID 135263633
3-[4-[[5,7-difluoro-6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 123429688
(E)-4-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]but-3-en-2-one
CID 90372224
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide (CID 78323953) is (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide is O=C(/C=C/c1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1)NCCC(F)(F)F.
What is the InChIKey of (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide?
The InChIKey is YWHLHQCURMRZRL-KGVSQERTSA-N. The full InChI is InChI=1S/C26H19F4NO3S/c27-18-6-4-17(5-7-18)25-24(21-11-8-19(32)15-22(21)35-25)34-20-9-1-16(2-10-20)3-12-23(33)31-14-13-26(28,29)30/h1-12,15,32H,13-14H2,(H,31,33)/b12-3+.
What are the key properties of (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide?
(E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide has a molecular weight of 501.50 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]-N-(3,3,3-trifluoropropyl)prop-2-enamide is sourced from PubChem (CID 78323953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).