2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid

C17H20O3S — CID 60793231

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCCc1ccc(CC(Cc2cccc(OC)c2)C(=O)O)s1
InChIInChI=1S/C17H20O3S/c1-3-15-7-8-16(21-15)11-13(17(18)19)9-12-5-4-6-14(10-12)20-2/h4-8,10,13H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyAENKJUAAECLOIW-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.81
Rot. Bonds7

About 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid

2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 60793231) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
PubChem CID60793231
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCCc1ccc(CC(Cc2cccc(OC)c2)C(=O)O)s1
InChIInChI=1S/C17H20O3S/c1-3-15-7-8-16(21-15)11-13(17(18)19)9-12-5-4-6-14(10-12)20-2/h4-8,10,13H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyAENKJUAAECLOIW-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
CID 60793347
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-[(3-methoxyphenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982240
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid (CID 60793231) is 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid is CCc1ccc(CC(Cc2cccc(OC)c2)C(=O)O)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is AENKJUAAECLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-3-15-7-8-16(21-15)11-13(17(18)19)9-12-5-4-6-14(10-12)20-2/h4-8,10,13H,3,9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid?
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 304.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 60793231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).