(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide

C29H26N2O5S — CID 162516283

IUPAC(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(Oc2ccc(Oc3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C29H26N2O5S/c1-30-26(33)8-5-15-31-17-23(18-31)35-21-10-12-22(13-11-21)36-28-24-14-9-20(32)16-25(24)37-29(28)27(34)19-6-3-2-4-7-19/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,33)/b8-5+
InChIKeySVHSGVFOWQUBQX-VMPITWQZSA-N
MW514.60 g/mol
LogP5.00
Rot. Bonds9

About (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide

(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide (PubChem CID 162516283) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide
PubChem CID162516283
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C/CN1CC(Oc2ccc(Oc3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)C1
InChIInChI=1S/C29H26N2O5S/c1-30-26(33)8-5-15-31-17-23(18-31)35-21-10-12-22(13-11-21)36-28-24-14-9-20(32)16-25(24)37-29(28)27(34)19-6-3-2-4-7-19/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,33)/b8-5+
InChIKeySVHSGVFOWQUBQX-VMPITWQZSA-N
XLogP5.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163538813
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone
CID 57407053
[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408845
[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-phenylmethanone
CID 139409125
[3-[4-[4-[3-(fluoromethyl)cyclobutyl]butoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163818638
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373
[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 163813961
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid
CID 67983728
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[(3R)-1-prop-2-enylpyrrolidin-3-yl]oxyphenyl]methanone
CID 175934198
methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224095
[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 166984246

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide (CID 162516283) is (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide is CNC(=O)/C=C/CN1CC(Oc2ccc(Oc3c(C(=O)c4ccccc4)sc4cc(O)ccc34)cc2)C1.
What is the InChIKey of (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide?
The InChIKey is SVHSGVFOWQUBQX-VMPITWQZSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-30-26(33)8-5-15-31-17-23(18-31)35-21-10-12-22(13-11-21)36-28-24-14-9-20(32)16-25(24)37-29(28)27(34)19-6-3-2-4-7-19/h2-14,16,23,32H,15,17-18H2,1H3,(H,30,33)/b8-5+.
What are the key properties of (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide?
(E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide has a molecular weight of 514.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[4-[(2-benzoyl-6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]azetidin-1-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 162516283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).