2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid

C27H19NO6S — CID 10299780

IUPAC2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(/C=C/C(=O)c2cccc3ncoc23)cc1-c1cc2ccccc2s1
InChIInChI=1S/C27H19NO6S/c1-32-23-13-22(33-14-26(30)31)16(11-19(23)25-12-17-5-2-3-8-24(17)35-25)9-10-21(29)18-6-4-7-20-27(18)34-15-28-20/h2-13,15H,14H2,1H3,(H,30,31)/b10-9+
InChIKeyADOIJPFZVAWMBB-MDZDMXLPSA-N
MW485.52 g/mol
LogP6.08
Rot. Bonds8

About 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid

2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid (PubChem CID 10299780) has the molecular formula C27H19NO6S and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid
PubChem CID10299780
Molecular FormulaC27H19NO6S
Molecular Weight485.52 g/mol
Exact Mass485.09
IUPAC Name2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(/C=C/C(=O)c2cccc3ncoc23)cc1-c1cc2ccccc2s1
InChIInChI=1S/C27H19NO6S/c1-32-23-13-22(33-14-26(30)31)16(11-19(23)25-12-17-5-2-3-8-24(17)35-25)9-10-21(29)18-6-4-7-20-27(18)34-15-28-20/h2-13,15H,14H2,1H3,(H,30,31)/b10-9+
InChIKeyADOIJPFZVAWMBB-MDZDMXLPSA-N
XLogP6.08
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-3-(1,3-benzothiazol-7-yl)-3-oxoprop-1-enyl]-4-(1-benzothiophen-2-yl)-5-methoxyphenoxy]acetic acid
CID 10300674
2-[4-(1-benzothiophen-2-yl)-5-methoxy-2-[(E)-3-oxo-3-quinazolin-8-ylprop-1-enyl]phenoxy]acetic acid
CID 10278423
2-[(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 21041600
2-[4-(1-benzothiophen-2-yl)-5-methyl-2-[(E)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21354836
(E)-3-[5-(1-benzothiophen-2-yl)-4-hydroxy-2-methoxyphenyl]-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 142235656
2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid
CID 142103409
2-[5-(2,2-dibromoethenyl)-2,4-dimethoxyphenyl]-1-benzothiophene
CID 86088000
(E)-3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 22025550
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
3-[5-(1-benzothiophen-2-yl)-2-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 69493909
(Z)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-2-(4-methoxyphenyl)prop-2-enal
CID 11711674
4-[(E)-3-[2-(2-amino-2-oxoethoxy)-4-methoxy-5-thiophen-2-ylphenyl]prop-2-enoyl]benzoic acid
CID 10127312

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid (CID 10299780) is 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid is COc1cc(OCC(=O)O)c(/C=C/C(=O)c2cccc3ncoc23)cc1-c1cc2ccccc2s1.
What is the InChIKey of 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid?
The InChIKey is ADOIJPFZVAWMBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H19NO6S/c1-32-23-13-22(33-14-26(30)31)16(11-19(23)25-12-17-5-2-3-8-24(17)35-25)9-10-21(29)18-6-4-7-20-27(18)34-15-28-20/h2-13,15H,14H2,1H3,(H,30,31)/b10-9+.
What are the key properties of 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid?
2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid has a molecular weight of 485.52 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-2-yl)-2-[(E)-3-(1,3-benzoxazol-7-yl)-3-oxoprop-1-enyl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 10299780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).