methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C28H18FNO4S — CID 167440152

IUPACmethyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(C(=O)c3ccc4cccnc4c3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C28H18FNO4S/c1-33-25(31)13-6-17-4-10-21(11-5-17)34-27-22-12-9-20(29)16-24(22)35-28(27)26(32)19-8-7-18-3-2-14-30-23(18)15-19/h2-16H,1H3/b13-6+
InChIKeyMNAQEFBOAYGNJL-AWNIVKPZSA-N
MW483.52 g/mol
LogP6.80
Rot. Bonds6

About methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 167440152) has the molecular formula C28H18FNO4S and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID167440152
Molecular FormulaC28H18FNO4S
Molecular Weight483.52 g/mol
Exact Mass483.09
IUPAC Namemethyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Oc2c(C(=O)c3ccc4cccnc4c3)sc3cc(F)ccc23)cc1
InChIInChI=1S/C28H18FNO4S/c1-33-25(31)13-6-17-4-10-21(11-5-17)34-27-22-12-9-20(29)16-24(22)35-28(27)26(32)19-8-7-18-3-2-14-30-23(18)15-19/h2-16H,1H3/b13-6+
InChIKeyMNAQEFBOAYGNJL-AWNIVKPZSA-N
XLogP6.80
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 167440152) is methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Oc2c(C(=O)c3ccc4cccnc4c3)sc3cc(F)ccc23)cc1.
What is the InChIKey of methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is MNAQEFBOAYGNJL-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H18FNO4S/c1-33-25(31)13-6-17-4-10-21(11-5-17)34-27-22-12-9-20(29)16-24(22)35-28(27)26(32)19-8-7-18-3-2-14-30-23(18)15-19/h2-16H,1H3/b13-6+.
What are the key properties of methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 483.52 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[6-fluoro-2-(quinoline-7-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 167440152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).