5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid

C27H23N3O3S2 — CID 176655316

IUPAC5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)c3cccc(-c4cccs4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H23N3O3S2/c1-16-8-9-20(14-22(16)28-15-21-10-11-24(35-21)27(31)32)25-29-26(33-30-25)17(2)18-5-3-6-19(13-18)23-7-4-12-34-23/h3-14,17,28H,15H2,1-2H3,(H,31,32)
InChIKeyBBGBRBPAOZVORI-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.30
Rot. Bonds8

About 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid

5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 176655316) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
PubChem CID176655316
Molecular FormulaC27H23N3O3S2
Molecular Weight501.63 g/mol
Exact Mass501.12
IUPAC Name5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(-c2noc(C(C)c3cccc(-c4cccs4)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIInChI=1S/C27H23N3O3S2/c1-16-8-9-20(14-22(16)28-15-21-10-11-24(35-21)27(31)32)25-29-26(33-30-25)17(2)18-5-3-6-19(13-18)23-7-4-12-34-23/h3-14,17,28H,15H2,1-2H3,(H,31,32)
InChIKeyBBGBRBPAOZVORI-UHFFFAOYSA-N
XLogP7.30
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid (CID 176655316) is 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is Cc1ccc(-c2noc(C(C)c3cccc(-c4cccs4)c3)n2)cc1NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is BBGBRBPAOZVORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c1-16-8-9-20(14-22(16)28-15-21-10-11-24(35-21)27(31)32)25-29-26(33-30-25)17(2)18-5-3-6-19(13-18)23-7-4-12-34-23/h3-14,17,28H,15H2,1-2H3,(H,31,32).
What are the key properties of 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid?
5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-5-[5-[1-(3-thiophen-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 176655316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).