4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol

C18H16N2O3S — CID 70754485

IUPAC4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol
SMILESOCC#Cc1ccc(-c2nccn2CC(O)c2ccc(O)cc2)s1
InChIInChI=1S/C18H16N2O3S/c21-11-1-2-15-7-8-17(24-15)18-19-9-10-20(18)12-16(23)13-3-5-14(22)6-4-13/h3-10,16,21-23H,11-12H2
InChIKeyFIMCDKIWLOWSHA-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.39
Rot. Bonds4

About 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol

4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol (PubChem CID 70754485) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol
PubChem CID70754485
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol
SMILESOCC#Cc1ccc(-c2nccn2CC(O)c2ccc(O)cc2)s1
InChIInChI=1S/C18H16N2O3S/c21-11-1-2-15-7-8-17(24-15)18-19-9-10-20(18)12-16(23)13-3-5-14(22)6-4-13/h3-10,16,21-23H,11-12H2
InChIKeyFIMCDKIWLOWSHA-UHFFFAOYSA-N
XLogP2.39
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol?
The IUPAC name of 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol (CID 70754485) is 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol.
What is the SMILES notation for 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol?
The canonical SMILES for 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol is OCC#Cc1ccc(-c2nccn2CC(O)c2ccc(O)cc2)s1.
What is the InChIKey of 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol?
The InChIKey is FIMCDKIWLOWSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-11-1-2-15-7-8-17(24-15)18-19-9-10-20(18)12-16(23)13-3-5-14(22)6-4-13/h3-10,16,21-23H,11-12H2.
What are the key properties of 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol?
4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol has a molecular weight of 340.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[2-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]imidazol-1-yl]ethyl]phenol is sourced from PubChem (CID 70754485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).