2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C25H28FN3O4S — CID 59983350

IUPAC2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cc(C)ccc2F)c1C
InChIInChI=1S/C25H28FN3O4S/c1-15-6-11-19(26)20(14-15)27-23(30)21-16(2)29(12-13-33-5)22(28-21)17-7-9-18(10-8-17)34-25(3,4)24(31)32/h6-11,14H,12-13H2,1-5H3,(H,27,30)(H,31,32)
InChIKeyAAOOYEBPLQWLAZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.16
Rot. Bonds9

About 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983350) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983350
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cc(C)ccc2F)c1C
InChIInChI=1S/C25H28FN3O4S/c1-15-6-11-19(26)20(14-15)27-23(30)21-16(2)29(12-13-33-5)22(28-21)17-7-9-18(10-8-17)34-25(3,4)24(31)32/h6-11,14H,12-13H2,1-5H3,(H,27,30)(H,31,32)
InChIKeyAAOOYEBPLQWLAZ-UHFFFAOYSA-N
XLogP5.16
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983350) is 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2cc(C)ccc2F)c1C.
What is the InChIKey of 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is AAOOYEBPLQWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-15-6-11-19(26)20(14-15)27-23(30)21-16(2)29(12-13-33-5)22(28-21)17-7-9-18(10-8-17)34-25(3,4)24(31)32/h6-11,14H,12-13H2,1-5H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-fluoro-5-methylphenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).