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

C36H42O8S2 — CID 129069085

IUPACethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1cc(CC(=O)OCC)c(-c2c(OC)cccc2OC(C)C)s1
InChIInChI=1S/C36H42O8S2/c1-9-41-31(37)19-23-17-29(33-25(39-7)13-11-15-27(33)43-21(3)4)45-35(23)30-18-24(20-32(38)42-10-2)36(46-30)34-26(40-8)14-12-16-28(34)44-22(5)6/h11-18,21-22H,9-10,19-20H2,1-8H3
InChIKeyVADCAKAAKTZNFO-UHFFFAOYSA-N
MW666.86 g/mol
LogP8.61
Rot. Bonds15

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

ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (PubChem CID 129069085) has the molecular formula C36H42O8S2 and a molecular weight of 666.86 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
PubChem CID129069085
Molecular FormulaC36H42O8S2
Molecular Weight666.86 g/mol
Exact Mass666.23
IUPAC Nameethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1cc(CC(=O)OCC)c(-c2c(OC)cccc2OC(C)C)s1
InChIInChI=1S/C36H42O8S2/c1-9-41-31(37)19-23-17-29(33-25(39-7)13-11-15-27(33)43-21(3)4)45-35(23)30-18-24(20-32(38)42-10-2)36(46-30)34-26(40-8)14-12-16-28(34)44-22(5)6/h11-18,21-22H,9-10,19-20H2,1-8H3
InChIKeyVADCAKAAKTZNFO-UHFFFAOYSA-N
XLogP8.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.86
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-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-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate (CID 129069085) is ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1cc(-c2c(OC)cccc2OC(C)C)sc1-c1cc(CC(=O)OCC)c(-c2c(OC)cccc2OC(C)C)s1.
What is the InChIKey of ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
The InChIKey is VADCAKAAKTZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O8S2/c1-9-41-31(37)19-23-17-29(33-25(39-7)13-11-15-27(33)43-21(3)4)45-35(23)30-18-24(20-32(38)42-10-2)36(46-30)34-26(40-8)14-12-16-28(34)44-22(5)6/h11-18,21-22H,9-10,19-20H2,1-8H3.
What are the key properties of ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate?
ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate has a molecular weight of 666.86 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(2-ethoxy-2-oxoethyl)-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-2-yl]-5-(2-methoxy-6-propan-2-yloxyphenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 129069085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).