2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid

C25H28F3NO5S3 — CID 158635884

About 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid (PubChem CID 158635884) has the molecular formula C25H28F3NO5S3 and a molecular weight of 575.70 g/mol. Its IUPAC name is 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid
• PubChem CID: 158635884
• Molecular Formula: C25H28F3NO5S3
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.11
• IUPAC Name: 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid
• SMILES: Cc1cc(S[C@H](C)CNCCCS(=O)(=O)c2sc3ccc(C(F)(F)F)cc3c2C)ccc1OCC(=O)O
• InChI: InChI=1S/C25H28F3NO5S3/c1-15-11-19(6-7-21(15)34-14-23(30)31)35-16(2)13-29-9-4-10-37(32,33)24-17(3)20-12-18(25(26,27)28)5-8-22(20)36-24/h5-8,11-12,16,29H,4,9-10,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1
• InChIKey: HZTNGRCKIABJBL-MRXNPFEDSA-N
• XLogP: 5.93
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid (CID 158635884) is 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid is Cc1cc(S[C@H](C)CNCCCS(=O)(=O)c2sc3ccc(C(F)(F)F)cc3c2C)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid?

The InChIKey is HZTNGRCKIABJBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28F3NO5S3/c1-15-11-19(6-7-21(15)34-14-23(30)31)35-16(2)13-29-9-4-10-37(32,33)24-17(3)20-12-18(25(26,27)28)5-8-22(20)36-24/h5-8,11-12,16,29H,4,9-10,13-14H2,1-3H3,(H,30,31)/t16-/m1/s1.

What are the key properties of 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid?

2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid has a molecular weight of 575.70 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[(2R)-1-[3-[[3-methyl-5-(trifluoromethyl)-1-benzothiophen-2-yl]sulfonyl]propylamino]propan-2-yl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 158635884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).