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

C27H29NO4S — CID 86281823

IUPAC6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C1CC1
InChIInChI=1S/C27H29NO4S/c29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)
InChIKeyMFZWZDFMLHHFIC-UHFFFAOYSA-N
MW463.60 g/mol
LogP6.24
Rot. Bonds12

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

6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 86281823) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID86281823
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C1CC1
InChIInChI=1S/C27H29NO4S/c29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)
InChIKeyMFZWZDFMLHHFIC-UHFFFAOYSA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.24
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-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 86281823) is 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccsc2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is MFZWZDFMLHHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c29-26(30)8-2-1-5-16-32-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-33-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30).
What are the key properties of 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 463.60 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86281823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).