6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C27H31NO4S — CID 70696708

IUPAC6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H31NO4S/c1-20(2)28(27(31)23-12-10-22(11-13-23)24-14-16-33-19-24)18-21-7-6-8-25(17-21)32-15-5-3-4-9-26(29)30/h6-8,10-14,16-17,19-20H,3-5,9,15,18H2,1-2H3,(H,29,30)
InChIKeyJHEQGSNNOKXHNZ-UHFFFAOYSA-N
MW465.62 g/mol
LogP6.49
Rot. Bonds12

About 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 70696708) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID70696708
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H31NO4S/c1-20(2)28(27(31)23-12-10-22(11-13-23)24-14-16-33-19-24)18-21-7-6-8-25(17-21)32-15-5-3-4-9-26(29)30/h6-8,10-14,16-17,19-20H,3-5,9,15,18H2,1-2H3,(H,29,30)
InChIKeyJHEQGSNNOKXHNZ-UHFFFAOYSA-N
XLogP6.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 70696708) is 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is JHEQGSNNOKXHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-20(2)28(27(31)23-12-10-22(11-13-23)24-14-16-33-19-24)18-21-7-6-8-25(17-21)32-15-5-3-4-9-26(29)30/h6-8,10-14,16-17,19-20H,3-5,9,15,18H2,1-2H3,(H,29,30).
What are the key properties of 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 465.62 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70696708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).