[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C22H27NO5S — CID 24526591

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C22H27NO5S/c1-14(2)19-7-5-17(11-15(19)3)27-13-22(26)28-12-20(25)21-8-6-18(29-21)9-10-23-16(4)24/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,23,24)
InChIKeyUPTGLHSXCTZESG-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.66
Rot. Bonds10

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 24526591) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID24526591
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C22H27NO5S/c1-14(2)19-7-5-17(11-15(19)3)27-13-22(26)28-12-20(25)21-8-6-18(29-21)9-10-23-16(4)24/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,23,24)
InChIKeyUPTGLHSXCTZESG-UHFFFAOYSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8951493
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 8522827
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55448496
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46645086
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 26971328
N-[2-[5-[2-(3-methylsulfonylphenoxy)acetyl]thiophen-2-yl]ethyl]acetamide
CID 55733106
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8806310
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
5-[(3-methyl-4-propan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63576843
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 8522614
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 27315281

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 24526591) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is CC(=O)NCCc1ccc(C(=O)COC(=O)COc2ccc(C(C)C)c(C)c2)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is UPTGLHSXCTZESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-14(2)19-7-5-17(11-15(19)3)27-13-22(26)28-12-20(25)21-8-6-18(29-21)9-10-23-16(4)24/h5-8,11,14H,9-10,12-13H2,1-4H3,(H,23,24).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 417.53 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 24526591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).