ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H30N2O5S — CID 175256593

IUPACethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(/c1ccn(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1)S(=O)C(C)(C)C
InChIInChI=1S/C28H30N2O5S/c1-5-33-25(31)16-20-8-6-7-9-24(20)35-18-19-14-21-11-13-34-26(21)23(15-19)30-12-10-22(17-30)27(29)36(32)28(2,3)4/h6-15,17,29H,5,16,18H2,1-4H3/b29-27-
InChIKeySCIHGNUHUFTJBF-OHYPFYFLSA-N
MW506.62 g/mol
LogP5.78
Rot. Bonds8

About ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 175256593) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID175256593
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Nameethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILES[H]/N=C(/c1ccn(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1)S(=O)C(C)(C)C
InChIInChI=1S/C28H30N2O5S/c1-5-33-25(31)16-20-8-6-7-9-24(20)35-18-19-14-21-11-13-34-26(21)23(15-19)30-12-10-22(17-30)27(29)36(32)28(2,3)4/h6-15,17,29H,5,16,18H2,1-4H3/b29-27-
InChIKeySCIHGNUHUFTJBF-OHYPFYFLSA-N
XLogP5.78
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
ethyl 2-[2-[(7-cyclohexa-1,5-dien-1-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 156724795
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethane;ethyl 2-[2-[[7-(5-propylthiophen-3-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724849
ethyl 2-[2-[[7-[2-[1-[[(R)-tert-butylsulfinyl]amino]ethyl]-1,3-thiazol-4-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 163365249
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
ethyl 2-[2-[[7-[5-(azidomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560118
ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
CID 91324608
ethyl 2-[2-[[7-[3-[1-[[(R)-tert-butylsulfinyl]amino]-2-fluoroethyl]phenyl]-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate
CID 146237086
lithium;2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 159887744
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 175256593) is ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is [H]/N=C(/c1ccn(-c2cc(COc3ccccc3CC(=O)OCC)cc3ccoc23)c1)S(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is SCIHGNUHUFTJBF-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-5-33-25(31)16-20-8-6-7-9-24(20)35-18-19-14-21-11-13-34-26(21)23(15-19)30-12-10-22(17-30)27(29)36(32)28(2,3)4/h6-15,17,29H,5,16,18H2,1-4H3/b29-27-.
What are the key properties of ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 506.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(C-tert-butylsulfinylcarbonimidoyl)pyrrol-1-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 175256593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).