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

C27H29NO6S — CID 145060815

IUPAC6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CC1
InChIInChI=1S/C27H29NO6S/c29-25(30)10-2-1-5-17-34-23-8-4-3-7-22(23)27(32,33)28(21-15-16-21)26(31)20-13-11-19(12-14-20)24-9-6-18-35-24/h3-4,6-9,11-14,18,21,32-33H,1-2,5,10,15-17H2,(H,29,30)
InChIKeyVOLWSATXGIAXLL-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.84
Rot. Bonds12

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

6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid (PubChem CID 145060815) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid
PubChem CID145060815
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CC1
InChIInChI=1S/C27H29NO6S/c29-25(30)10-2-1-5-17-34-23-8-4-3-7-22(23)27(32,33)28(21-15-16-21)26(31)20-13-11-19(12-14-20)24-9-6-18-35-24/h3-4,6-9,11-14,18,21,32-33H,1-2,5,10,15-17H2,(H,29,30)
InChIKeyVOLWSATXGIAXLL-UHFFFAOYSA-N
XLogP4.84
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-(4-fluorophenyl)-N-[(2-hexoxyphenyl)-dihydroxymethyl]benzamide
CID 145060429
6-[2-[[(1,1-dideuterio-2-pyridin-2-ylethyl)-(4-thiophen-2-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 121270636
6-[2-[[cyclopropyl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281823
6-[2-[[cyclopropyl-[4-(3-fluorophenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 130304125
6-[2-[[cyclopropyl-[4-(2-fluorophenyl)benzoyl]amino]-hydroxymethyl]phenoxy]hexanoic acid
CID 145061088
6-[2-[[cyclopropyl-(4-naphthalen-1-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270749
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(furan-3-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid;6-[2-[[cyclopentyl-(4-thiophen-2-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 159218144
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 86281167
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682
6-[2-[[cyclopropyl-[4-(2,3-dimethylphenyl)benzoyl]amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270868
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270909

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid (CID 145060815) is 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1C(O)(O)N(C(=O)c1ccc(-c2cccs2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid?
The InChIKey is VOLWSATXGIAXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c29-25(30)10-2-1-5-17-34-23-8-4-3-7-22(23)27(32,33)28(21-15-16-21)26(31)20-13-11-19(12-14-20)24-9-6-18-35-24/h3-4,6-9,11-14,18,21,32-33H,1-2,5,10,15-17H2,(H,29,30).
What are the key properties of 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid has a molecular weight of 495.60 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-(4-thiophen-2-ylbenzoyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145060815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).