2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid

C26H27FN4O2S — CID 69007172

IUPAC2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)cs2)cc1)C(=O)O
InChIInChI=1S/C26H27FN4O2S/c1-3-19-13-21(27)10-16(2)24(19)31-22(25(32)33)11-17-4-6-20(7-5-17)23-12-18(15-34-23)14-30-26-28-8-9-29-26/h4-10,12-13,15,22,31H,3,11,14H2,1-2H3,(H,32,33)(H2,28,29,30)
InChIKeyCXHQYXUGLCWALT-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.87
Rot. Bonds10

About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 69007172) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
PubChem CID69007172
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)cs2)cc1)C(=O)O
InChIInChI=1S/C26H27FN4O2S/c1-3-19-13-21(27)10-16(2)24(19)31-22(25(32)33)11-17-4-6-20(7-5-17)23-12-18(15-34-23)14-30-26-28-8-9-29-26/h4-10,12-13,15,22,31H,3,11,14H2,1-2H3,(H,32,33)(H2,28,29,30)
InChIKeyCXHQYXUGLCWALT-UHFFFAOYSA-N
XLogP5.87
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid (CID 69007172) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-c2cc(CNc3ncc[nH]3)cs2)cc1)C(=O)O.
What is the InChIKey of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is CXHQYXUGLCWALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-3-19-13-21(27)10-16(2)24(19)31-22(25(32)33)11-17-4-6-20(7-5-17)23-12-18(15-34-23)14-30-26-28-8-9-29-26/h4-10,12-13,15,22,31H,3,11,14H2,1-2H3,(H,32,33)(H2,28,29,30).
What are the key properties of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid?
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 478.59 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69007172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).