ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate

C54H60O8S5 — CID 118656644

IUPACethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1sc(-c2sc(-c3sc(-c4sc(-c5c(OC)cccc5OC(C)C)cc4CC(=O)OCC)c(C)c3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C54H60O8S5/c1-15-59-43(55)25-35-23-41(45-37(57-13)19-17-21-39(45)61-27(3)4)63-53(35)51-33(11)31(9)49(66-51)47-29(7)30(8)48(65-47)50-32(10)34(12)52(67-50)54-36(26-44(56)60-16-2)24-42(64-54)46-38(58-14)20-18-22-40(46)62-28(5)6/h17-24,27-28H,15-16,25-26H2,1-14H3
InChIKeyIPGARSOYKSXTHX-UHFFFAOYSA-N
MW997.40 g/mol
LogP15.65
Rot. Bonds18

About ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate

ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (PubChem CID 118656644) has the molecular formula C54H60O8S5 and a molecular weight of 997.40 g/mol. Its IUPAC name is ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
PubChem CID118656644
Molecular FormulaC54H60O8S5
Molecular Weight997.40 g/mol
Exact Mass996.29
IUPAC Nameethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1sc(-c2sc(-c3sc(-c4sc(-c5c(OC)cccc5OC(C)C)cc4CC(=O)OCC)c(C)c3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C54H60O8S5/c1-15-59-43(55)25-35-23-41(45-37(57-13)19-17-21-39(45)61-27(3)4)63-53(35)51-33(11)31(9)49(66-51)47-29(7)30(8)48(65-47)50-32(10)34(12)52(67-50)54-36(26-44(56)60-16-2)24-42(64-54)46-38(58-14)20-18-22-40(46)62-28(5)6/h17-24,27-28H,15-16,25-26H2,1-14H3
InChIKeyIPGARSOYKSXTHX-UHFFFAOYSA-N
XLogP15.65
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.40
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (CID 118656644) is ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1sc(-c2sc(-c3sc(-c4sc(-c5c(OC)cccc5OC(C)C)cc4CC(=O)OCC)c(C)c3C)c(C)c2C)c(C)c1C.
What is the InChIKey of ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The InChIKey is IPGARSOYKSXTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O8S5/c1-15-59-43(55)25-35-23-41(45-37(57-13)19-17-21-39(45)61-27(3)4)63-53(35)51-33(11)31(9)49(66-51)47-29(7)30(8)48(65-47)50-32(10)34(12)52(67-50)54-36(26-44(56)60-16-2)24-42(64-54)46-38(58-14)20-18-22-40(46)62-28(5)6/h17-24,27-28H,15-16,25-26H2,1-14H3.
What are the key properties of ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate has a molecular weight of 997.40 g/mol, XLogP of 15.65, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-[5-[5-[3-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 118656644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).