2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C21H26ClNO3S — CID 123399673

IUPAC2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C21H26ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18,23H,1-6H3,(H,24,25)
InChIKeyDXJBJMSGFDSFKJ-UHFFFAOYSA-N
MW407.96 g/mol
LogP6.02
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123399673) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123399673
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C21H26ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18,23H,1-6H3,(H,24,25)
InChIKeyDXJBJMSGFDSFKJ-UHFFFAOYSA-N
XLogP6.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.96
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic 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-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123399673) is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1SC.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DXJBJMSGFDSFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3S/c1-12-11-15(23-5)19(27-6)17(13-7-9-14(22)10-8-13)16(12)18(20(24)25)26-21(2,3)4/h7-11,18,23H,1-6H3,(H,24,25).
What are the key properties of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 407.96 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-methylsulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123399673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).