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

C28H21NO5S — CID 162663805

IUPAC[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4)oc3c2)cc1
InChIInChI=1S/C28H21NO5S/c1-17(30)33-22-15-20(18-10-12-21(32-2)13-11-18)16-23-25(22)26(24-9-6-14-35-24)28(34-23)29-27(31)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,29,31)
InChIKeyPNCKWOBGLYAVKW-UHFFFAOYSA-N
MW483.55 g/mol
LogP7.01
Rot. Bonds6

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

[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (PubChem CID 162663805) has the molecular formula C28H21NO5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
PubChem CID162663805
Molecular FormulaC28H21NO5S
Molecular Weight483.55 g/mol
Exact Mass483.11
IUPAC Name[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4)oc3c2)cc1
InChIInChI=1S/C28H21NO5S/c1-17(30)33-22-15-20(18-10-12-21(32-2)13-11-18)16-23-25(22)26(24-9-6-14-35-24)28(34-23)29-27(31)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,29,31)
InChIKeyPNCKWOBGLYAVKW-UHFFFAOYSA-N
XLogP7.01
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 57.01
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-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162668698
[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
[2-[(4-methoxybenzoyl)amino]-4-thiophen-2-ylphenyl]sulfamoylcarbamic acid
CID 69101070
4-fluoro-N-[3-(4-methoxyphenyl)-4-oxochromen-2-yl]benzamide
CID 7678084
N-(2,6-dimethyl-4-thiophen-2-ylphenyl)benzamide
CID 68907909
N-(2-methoxyphenyl)-4-thiophen-2-ylbenzamide
CID 59673491
(4-thiophen-2-ylphenyl) acetate
CID 18387761
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 5496134
N-(3,4-dimethoxyphenyl)-4-thiophen-2-ylbenzamide
CID 1483506
4-(4-methoxyphenyl)-2-phenyl-6-thiophen-2-ylpyridine
CID 13191008
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The IUPAC name of [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (CID 162663805) is [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The canonical SMILES for [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4)oc3c2)cc1.
What is the InChIKey of [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The InChIKey is PNCKWOBGLYAVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5S/c1-17(30)33-22-15-20(18-10-12-21(32-2)13-11-18)16-23-25(22)26(24-9-6-14-35-24)28(34-23)29-27(31)19-7-4-3-5-8-19/h3-16H,1-2H3,(H,29,31).
What are the key properties of [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate has a molecular weight of 483.55 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 162663805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).