methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C26H21FO6S — CID 123252469

IUPACmethyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3c2ccc(OC)c3F)cc1
InChIInChI=1S/C26H21FO6S/c1-30-18-11-7-17(8-12-18)25-24(20-13-14-21(31-2)23(27)26(20)34(25)29)33-19-9-4-16(5-10-19)6-15-22(28)32-3/h4-15H,1-3H3
InChIKeySAUKXEKDFOXHQP-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.06
Rot. Bonds7

About methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123252469) has the molecular formula C26H21FO6S and a molecular weight of 480.51 g/mol. Its IUPAC name is methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID123252469
Molecular FormulaC26H21FO6S
Molecular Weight480.51 g/mol
Exact Mass480.10
IUPAC Namemethyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3c2ccc(OC)c3F)cc1
InChIInChI=1S/C26H21FO6S/c1-30-18-11-7-17(8-12-18)25-24(20-13-14-21(31-2)23(27)26(20)34(25)29)33-19-9-4-16(5-10-19)6-15-22(28)32-3/h4-15H,1-3H3
InChIKeySAUKXEKDFOXHQP-UHFFFAOYSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123252469) is methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)cc3)S(=O)c3c2ccc(OC)c3F)cc1.
What is the InChIKey of methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is SAUKXEKDFOXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO6S/c1-30-18-11-7-17(8-12-18)25-24(20-13-14-21(31-2)23(27)26(20)34(25)29)33-19-9-4-16(5-10-19)6-15-22(28)32-3/h4-15H,1-3H3.
What are the key properties of methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 480.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[7-fluoro-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123252469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).