3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid

C22H20FNO5S — CID 68835244

IUPAC3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)cc1F
InChIInChI=1S/C22H20FNO5S/c1-12-6-7-16(9-17(12)23)24-10-14-4-3-5-15(8-14)20-13(2)19(29-11-18(25)26)21(30-20)22(27)28/h3-9,24H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMJRMVTOLGCYXGI-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.94
Rot. Bonds8

About 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 68835244) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
PubChem CID68835244
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1ccc(NCc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)cc1F
InChIInChI=1S/C22H20FNO5S/c1-12-6-7-16(9-17(12)23)24-10-14-4-3-5-15(8-14)20-13(2)19(29-11-18(25)26)21(30-20)22(27)28/h3-9,24H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyMJRMVTOLGCYXGI-UHFFFAOYSA-N
XLogP4.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(carboxymethoxy)-4-methyl-5-[3-[(4-phenoxyphenyl)methylamino]phenyl]thiophene-2-carboxylic acid
CID 68834601
5-[3-[[5-(benzylcarbamoyl)thiophen-2-yl]methylamino]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68837520
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
CID 68834526
5-[3-[[acetyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834819
5-[3-[[acetyl(cyclohexyl)amino]methyl]phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68834635
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[(2-methylphenyl)carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68835025
3-(carboxymethoxy)-5-[3-[[1-(cyclohexylcarbamoyl)piperidin-4-yl]methylamino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835480
2-(3-fluoro-4-methylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 31525565
5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 68832232
3-(carboxymethoxy)-4-methyl-5-[4-(phenylcarbamoyl)phenyl]thiophene-2-carboxylic acid
CID 68837412
3-(carboxymethoxy)-5-[3-[(1-cyclohexyl-2-oxopropyl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833878

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid (CID 68835244) is 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid is Cc1ccc(NCc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3C)c2)cc1F.
What is the InChIKey of 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is MJRMVTOLGCYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-12-6-7-16(9-17(12)23)24-10-14-4-3-5-15(8-14)20-13(2)19(29-11-18(25)26)21(30-20)22(27)28/h3-9,24H,10-11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-[3-[(3-fluoro-4-methylanilino)methyl]phenyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68835244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).