methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate

C27H20FNO3S — CID 118903757

IUPACmethyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C27H20FNO3S/c1-32-27(31)21-6-4-5-20(17-21)24-23(7-2-3-16-30)33-26(19-8-10-22(28)11-9-19)25(24)18-12-14-29-15-13-18/h4-6,8-15,17,30H,3,16H2,1H3
InChIKeyLOYLSBZCEKSDSK-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.80
Rot. Bonds5

About methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate

methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate (PubChem CID 118903757) has the molecular formula C27H20FNO3S and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
PubChem CID118903757
Molecular FormulaC27H20FNO3S
Molecular Weight457.53 g/mol
Exact Mass457.11
IUPAC Namemethyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
SMILESCOC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1
InChIInChI=1S/C27H20FNO3S/c1-32-27(31)21-6-4-5-20(17-21)24-23(7-2-3-16-30)33-26(19-8-10-22(28)11-9-19)25(24)18-12-14-29-15-13-18/h4-6,8-15,17,30H,3,16H2,1H3
InChIKeyLOYLSBZCEKSDSK-UHFFFAOYSA-N
XLogP5.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate?
The IUPAC name of methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate (CID 118903757) is methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate?
The canonical SMILES for methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate is COC(=O)c1cccc(-c2c(C#CCCO)sc(-c3ccc(F)cc3)c2-c2ccncc2)c1.
What is the InChIKey of methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate?
The InChIKey is LOYLSBZCEKSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO3S/c1-32-27(31)21-6-4-5-20(17-21)24-23(7-2-3-16-30)33-26(19-8-10-22(28)11-9-19)25(24)18-12-14-29-15-13-18/h4-6,8-15,17,30H,3,16H2,1H3.
What are the key properties of methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate?
methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate has a molecular weight of 457.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate is sourced from PubChem (CID 118903757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).