ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate

C28H29NO6S — CID 70294559

IUPACethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate
SMILESCCOC(=O)CN(Cc1sc2cc(OC)c(OC)cc2c1Oc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C28H29NO6S/c1-5-34-27(30)18-29(19-9-7-6-8-10-19)17-26-28(35-21-13-11-20(31-2)12-14-21)22-15-23(32-3)24(33-4)16-25(22)36-26/h6-16H,5,17-18H2,1-4H3
InChIKeyXFIIPDMBSAYALB-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.29
Rot. Bonds11

About ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate

ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate (PubChem CID 70294559) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate
PubChem CID70294559
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Nameethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate
SMILESCCOC(=O)CN(Cc1sc2cc(OC)c(OC)cc2c1Oc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C28H29NO6S/c1-5-34-27(30)18-29(19-9-7-6-8-10-19)17-26-28(35-21-13-11-20(31-2)12-14-21)22-15-23(32-3)24(33-4)16-25(22)36-26/h6-16H,5,17-18H2,1-4H3
InChIKeyXFIIPDMBSAYALB-UHFFFAOYSA-N
XLogP6.29
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate?
The IUPAC name of ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate (CID 70294559) is ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate?
The canonical SMILES for ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate is CCOC(=O)CN(Cc1sc2cc(OC)c(OC)cc2c1Oc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate?
The InChIKey is XFIIPDMBSAYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-5-34-27(30)18-29(19-9-7-6-8-10-19)17-26-28(35-21-13-11-20(31-2)12-14-21)22-15-23(32-3)24(33-4)16-25(22)36-26/h6-16H,5,17-18H2,1-4H3.
What are the key properties of ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate?
ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate has a molecular weight of 507.61 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate is sourced from PubChem (CID 70294559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).