5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid

C111H101BrO25S6 — CID 158719103

IUPAC5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid
SMILESCCOC(=O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(C)cc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(OC)c(OC)c1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccccc1.COc1ccc(-c2sc(C(=O)Cc3ccccc3)cc2CC(=O)O)cc1.O=C(O)Cc1cc(C(=O)Cc2ccc(O)cc2)sc1-c1ccccc1
InChIInChI=1S/C22H19BrO3S.C21H18O4S.C20H16O4S.C17H18O6S.C16H16O4S.C15H14O4S/c1-2-26-21(25)14-17-13-20(27-22(17)16-6-4-3-5-7-16)19(24)12-15-8-10-18(23)11-9-15;1-25-17-9-7-15(8-10-17)21-16(13-20(23)24)12-19(26-21)18(22)11-14-5-3-2-4-6-14;21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14;1-4-23-15(18)9-11-8-14(17(19)20)24-16(11)10-5-6-12(21-2)13(7-10)22-3;1-3-20-14(17)9-12-8-13(16(18)19)21-15(12)11-6-4-10(2)5-7-11;1-2-19-13(16)9-11-8-12(15(17)18)20-14(11)10-6-4-3-5-7-10/h3-11,13H,2,12,14H2,1H3;2-10,12H,11,13H2,1H3,(H,23,24);1-9,11,21H,10,12H2,(H,23,24);5-8H,4,9H2,1-3H3,(H,19,20);4-8H,3,9H2,1-2H3,(H,18,19);3-8H,2,9H2,1H3,(H,17,18)
InChIKeyIJRMHOSTRCDXSL-UHFFFAOYSA-N
MW2107.31 g/mol
LogP24.34
Rot. Bonds37

About 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid

5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid (PubChem CID 158719103) has the molecular formula C111H101BrO25S6 and a molecular weight of 2107.31 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid
PubChem CID158719103
Molecular FormulaC111H101BrO25S6
Molecular Weight2107.31 g/mol
Exact Mass2104.41
IUPAC Name5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid
SMILESCCOC(=O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(C)cc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(OC)c(OC)c1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccccc1.COc1ccc(-c2sc(C(=O)Cc3ccccc3)cc2CC(=O)O)cc1.O=C(O)Cc1cc(C(=O)Cc2ccc(O)cc2)sc1-c1ccccc1
InChIInChI=1S/C22H19BrO3S.C21H18O4S.C20H16O4S.C17H18O6S.C16H16O4S.C15H14O4S/c1-2-26-21(25)14-17-13-20(27-22(17)16-6-4-3-5-7-16)19(24)12-15-8-10-18(23)11-9-15;1-25-17-9-7-15(8-10-17)21-16(13-20(23)24)12-19(26-21)18(22)11-14-5-3-2-4-6-14;21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14;1-4-23-15(18)9-11-8-14(17(19)20)24-16(11)10-5-6-12(21-2)13(7-10)22-3;1-3-20-14(17)9-12-8-13(16(18)19)21-15(12)11-6-4-10(2)5-7-11;1-2-19-13(16)9-11-8-12(15(17)18)20-14(11)10-6-4-3-5-7-10/h3-11,13H,2,12,14H2,1H3;2-10,12H,11,13H2,1H3,(H,23,24);1-9,11,21H,10,12H2,(H,23,24);5-8H,4,9H2,1-3H3,(H,19,20);4-8H,3,9H2,1-2H3,(H,18,19);3-8H,2,9H2,1H3,(H,17,18)
InChIKeyIJRMHOSTRCDXSL-UHFFFAOYSA-N
XLogP24.34
TPSA390.83 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.31
LogP ≤ 524.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid (CID 158719103) is 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid is CCOC(=O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(C)cc1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccc(OC)c(OC)c1.CCOC(=O)Cc1cc(C(=O)O)sc1-c1ccccc1.COc1ccc(-c2sc(C(=O)Cc3ccccc3)cc2CC(=O)O)cc1.O=C(O)Cc1cc(C(=O)Cc2ccc(O)cc2)sc1-c1ccccc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid?
The InChIKey is IJRMHOSTRCDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO3S.C21H18O4S.C20H16O4S.C17H18O6S.C16H16O4S.C15H14O4S/c1-2-26-21(25)14-17-13-20(27-22(17)16-6-4-3-5-7-16)19(24)12-15-8-10-18(23)11-9-15;1-25-17-9-7-15(8-10-17)21-16(13-20(23)24)12-19(26-21)18(22)11-14-5-3-2-4-6-14;21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14;1-4-23-15(18)9-11-8-14(17(19)20)24-16(11)10-5-6-12(21-2)13(7-10)22-3;1-3-20-14(17)9-12-8-13(16(18)19)21-15(12)11-6-4-10(2)5-7-11;1-2-19-13(16)9-11-8-12(15(17)18)20-14(11)10-6-4-3-5-7-10/h3-11,13H,2,12,14H2,1H3;2-10,12H,11,13H2,1H3,(H,23,24);1-9,11,21H,10,12H2,(H,23,24);5-8H,4,9H2,1-3H3,(H,19,20);4-8H,3,9H2,1-2H3,(H,18,19);3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid?
5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid has a molecular weight of 2107.31 g/mol, XLogP of 24.34, 37 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 158719103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).