[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone

C19H14ClFO2S — CID 90996812

IUPAC[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone
SMILESCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)c1cccs1
InChIInChI=1S/C19H14ClFO2S/c1-2-23-17-8-6-12(13-5-7-16(21)15(20)11-13)10-14(17)19(22)18-4-3-9-24-18/h3-11H,2H2,1H3
InChIKeyQDWJFRBITFAYDC-UHFFFAOYSA-N
MW360.84 g/mol
LogP5.84
Rot. Bonds5

About [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone

[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone (PubChem CID 90996812) has the molecular formula C19H14ClFO2S and a molecular weight of 360.84 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone
PubChem CID90996812
Molecular FormulaC19H14ClFO2S
Molecular Weight360.84 g/mol
Exact Mass360.04
IUPAC Name[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone
SMILESCCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)c1cccs1
InChIInChI=1S/C19H14ClFO2S/c1-2-23-17-8-6-12(13-5-7-16(21)15(20)11-13)10-14(17)19(22)18-4-3-9-24-18/h3-11H,2H2,1H3
InChIKeyQDWJFRBITFAYDC-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone (CID 90996812) is [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone is CCOc1ccc(-c2ccc(F)c(Cl)c2)cc1C(=O)c1cccs1.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone?
The InChIKey is QDWJFRBITFAYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFO2S/c1-2-23-17-8-6-12(13-5-7-16(21)15(20)11-13)10-14(17)19(22)18-4-3-9-24-18/h3-11H,2H2,1H3.
What are the key properties of [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone?
[5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone has a molecular weight of 360.84 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-2-ethoxyphenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 90996812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).