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

C20H24ClNO3S — CID 123310177

IUPAC2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1S
InChIInChI=1S/C20H24ClNO3S/c1-11-10-14(22-5)18(26)16(12-6-8-13(21)9-7-12)15(11)17(19(23)24)25-20(2,3)4/h6-10,17,22,26H,1-5H3,(H,23,24)
InChIKeyDPIDEXVZSARSRL-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.59
Rot. Bonds5

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

2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123310177) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID123310177
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1S
InChIInChI=1S/C20H24ClNO3S/c1-11-10-14(22-5)18(26)16(12-6-8-13(21)9-7-12)15(11)17(19(23)24)25-20(2,3)4/h6-10,17,22,26H,1-5H3,(H,23,24)
InChIKeyDPIDEXVZSARSRL-UHFFFAOYSA-N
XLogP5.59
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123310177) is 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNc1cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c1S.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DPIDEXVZSARSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-11-10-14(22-5)18(26)16(12-6-8-13(21)9-7-12)15(11)17(19(23)24)25-20(2,3)4/h6-10,17,22,26H,1-5H3,(H,23,24).
What are the key properties of 2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(4-chlorophenyl)-6-methyl-4-(methylamino)-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 393.94 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 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-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123310177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).