3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

C18H14F2N2OS — CID 56867951

IUPAC3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(F)c(Cn2ccnc2-c2ccc(C#CCO)s2)c1F
InChIInChI=1S/C18H14F2N2OS/c1-12-4-6-15(19)14(17(12)20)11-22-9-8-21-18(22)16-7-5-13(24-16)3-2-10-23/h4-9,23H,10-11H2,1H3
InChIKeyKPAIGYNBHOIXPN-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.59
Rot. Bonds3

About 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 56867951) has the molecular formula C18H14F2N2OS and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID56867951
Molecular FormulaC18H14F2N2OS
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1ccc(F)c(Cn2ccnc2-c2ccc(C#CCO)s2)c1F
InChIInChI=1S/C18H14F2N2OS/c1-12-4-6-15(19)14(17(12)20)11-22-9-8-21-18(22)16-7-5-13(24-16)3-2-10-23/h4-9,23H,10-11H2,1H3
InChIKeyKPAIGYNBHOIXPN-UHFFFAOYSA-N
XLogP3.59
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol (CID 56867951) is 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is Cc1ccc(F)c(Cn2ccnc2-c2ccc(C#CCO)s2)c1F.
What is the InChIKey of 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is KPAIGYNBHOIXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2OS/c1-12-4-6-15(19)14(17(12)20)11-22-9-8-21-18(22)16-7-5-13(24-16)3-2-10-23/h4-9,23H,10-11H2,1H3.
What are the key properties of 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 344.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(2,6-difluoro-3-methylphenyl)methyl]imidazol-2-yl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 56867951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).