methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate

C12H7FO2S — CID 81105029

IUPACmethyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc(F)cc2s1
InChIInChI=1S/C12H7FO2S/c1-15-12(14)5-4-10-6-8-2-3-9(13)7-11(8)16-10/h2-3,6-7H,1H3
InChIKeyNENDDSCDNMFXLY-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.56
Rot. Bonds

About methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate

methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate (PubChem CID 81105029) has the molecular formula C12H7FO2S and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate
PubChem CID81105029
Molecular FormulaC12H7FO2S
Molecular Weight234.25 g/mol
Exact Mass234.02
IUPAC Namemethyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cc2ccc(F)cc2s1
InChIInChI=1S/C12H7FO2S/c1-15-12(14)5-4-10-6-8-2-3-9(13)7-11(8)16-10/h2-3,6-7H,1H3
InChIKeyNENDDSCDNMFXLY-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate (CID 81105029) is methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate is COC(=O)C#Cc1cc2ccc(F)cc2s1.
What is the InChIKey of methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate?
The InChIKey is NENDDSCDNMFXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FO2S/c1-15-12(14)5-4-10-6-8-2-3-9(13)7-11(8)16-10/h2-3,6-7H,1H3.
What are the key properties of methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate?
methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate has a molecular weight of 234.25 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-fluoro-1-benzothiophen-2-yl)prop-2-ynoate is sourced from PubChem (CID 81105029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).