2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid

C28H35NO6S — CID 70056275

IUPAC2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid
SMILESCC(=O)OCC(Cc1cccs1)C(=O)O.CCCCc1cc(C)c(C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO2.C10H12O4S/c1-4-5-6-17-11-13(2)14(3)19(17)12-15-7-9-16(10-8-15)18(20)21;1-7(11)14-6-8(10(12)13)5-9-3-2-4-15-9/h7-11H,4-6,12H2,1-3H3,(H,20,21);2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyLIFHTJDXMHNHTG-UHFFFAOYSA-N
MW513.66 g/mol
LogP5.75
Rot. Bonds11

About 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid

2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid (PubChem CID 70056275) has the molecular formula C28H35NO6S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid
PubChem CID70056275
Molecular FormulaC28H35NO6S
Molecular Weight513.66 g/mol
Exact Mass513.22
IUPAC Name2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid
SMILESCC(=O)OCC(Cc1cccs1)C(=O)O.CCCCc1cc(C)c(C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H23NO2.C10H12O4S/c1-4-5-6-17-11-13(2)14(3)19(17)12-15-7-9-16(10-8-15)18(20)21;1-7(11)14-6-8(10(12)13)5-9-3-2-4-15-9/h7-11H,4-6,12H2,1-3H3,(H,20,21);2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyLIFHTJDXMHNHTG-UHFFFAOYSA-N
XLogP5.75
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid (CID 70056275) is 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid is CC(=O)OCC(Cc1cccs1)C(=O)O.CCCCc1cc(C)c(C)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid?
The InChIKey is LIFHTJDXMHNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2.C10H12O4S/c1-4-5-6-17-11-13(2)14(3)19(17)12-15-7-9-16(10-8-15)18(20)21;1-7(11)14-6-8(10(12)13)5-9-3-2-4-15-9/h7-11H,4-6,12H2,1-3H3,(H,20,21);2-4,8H,5-6H2,1H3,(H,12,13).
What are the key properties of 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid?
2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid has a molecular weight of 513.66 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 70056275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).