3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

C18H13FO2S — CID 70231335

IUPAC3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Cc1cc2ccccc2s1
InChIInChI=1S/C18H13FO2S/c19-15-7-5-13(12(9-15)6-8-18(20)21)10-16-11-14-3-1-2-4-17(14)22-16/h1-9,11H,10H2,(H,20,21)
InChIKeyMFJJDYSQIYLHTQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.73
Rot. Bonds4

About 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 70231335) has the molecular formula C18H13FO2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID70231335
Molecular FormulaC18H13FO2S
Molecular Weight312.37 g/mol
Exact Mass312.06
IUPAC Name3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Cc1cc2ccccc2s1
InChIInChI=1S/C18H13FO2S/c19-15-7-5-13(12(9-15)6-8-18(20)21)10-16-11-14-3-1-2-4-17(14)22-16/h1-9,11H,10H2,(H,20,21)
InChIKeyMFJJDYSQIYLHTQ-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (CID 70231335) is 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1Cc1cc2ccccc2s1.
What is the InChIKey of 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is MFJJDYSQIYLHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO2S/c19-15-7-5-13(12(9-15)6-8-18(20)21)10-16-11-14-3-1-2-4-17(14)22-16/h1-9,11H,10H2,(H,20,21).
What are the key properties of 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 312.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 70231335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).