[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate

C28H20FNO5S — CID 162668698

IUPAC[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1
InChIInChI=1S/C28H20FNO5S/c1-16(31)34-22-14-19(17-8-10-21(33-2)11-9-17)15-23-25(22)26(24-7-4-12-36-24)28(35-23)30-27(32)18-5-3-6-20(29)13-18/h3-15H,1-2H3,(H,30,32)
InChIKeyFFSYPDOYYMJFKT-UHFFFAOYSA-N
MW501.54 g/mol
LogP7.15
Rot. Bonds6

About [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate

[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (PubChem CID 162668698) has the molecular formula C28H20FNO5S and a molecular weight of 501.54 g/mol. Its IUPAC name is [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
PubChem CID162668698
Molecular FormulaC28H20FNO5S
Molecular Weight501.54 g/mol
Exact Mass501.10
IUPAC Name[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1
InChIInChI=1S/C28H20FNO5S/c1-16(31)34-22-14-19(17-8-10-21(33-2)11-9-17)15-23-25(22)26(24-7-4-12-36-24)28(35-23)30-27(32)18-5-3-6-20(29)13-18/h3-15H,1-2H3,(H,30,32)
InChIKeyFFSYPDOYYMJFKT-UHFFFAOYSA-N
XLogP7.15
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162663805
[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162665750
4-methoxy-N-(8-methyl-4-oxo-3-thiophen-2-ylchromen-2-yl)benzamide
CID 7693156
3-fluoro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5234955
(4-thiophen-2-ylphenyl) acetate
CID 18387761
4-fluoro-N-[3-(4-methoxyphenyl)-4-oxochromen-2-yl]benzamide
CID 7678084
N-(2-amino-5-methoxyphenyl)-3-fluorobenzamide
CID 63258141
N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55725770
3-methoxy-N-(4-thiophen-2-yl-1,2,5-oxadiazol-3-yl)benzamide
CID 7711035
3-methoxy-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 4527013
2-[(3-fluorobenzoyl)amino]-N-methylthiophene-3-carboxamide
CID 7164117
3-fluoro-N-[1-(4-methoxyphenyl)propylideneamino]benzamide
CID 4286726

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The IUPAC name of [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (CID 162668698) is [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The canonical SMILES for [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4cccc(F)c4)oc3c2)cc1.
What is the InChIKey of [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The InChIKey is FFSYPDOYYMJFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FNO5S/c1-16(31)34-22-14-19(17-8-10-21(33-2)11-9-17)15-23-25(22)26(24-7-4-12-36-24)28(35-23)30-27(32)18-5-3-6-20(29)13-18/h3-15H,1-2H3,(H,30,32).
What are the key properties of [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate has a molecular weight of 501.54 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 162668698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).