3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide

C17H13ClFNO2S — CID 2620677

IUPAC3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H13ClFNO2S/c18-15-13-7-6-11(19)10-14(13)23-16(15)17(21)20-8-9-22-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)
InChIKeyZNLNQELGQKOMCI-UHFFFAOYSA-N
MW349.81 g/mol
LogP4.50
Rot. Bonds5

About 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 2620677) has the molecular formula C17H13ClFNO2S and a molecular weight of 349.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID2620677
Molecular FormulaC17H13ClFNO2S
Molecular Weight349.81 g/mol
Exact Mass349.03
IUPAC Name3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCOc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H13ClFNO2S/c18-15-13-7-6-11(19)10-14(13)23-16(15)17(21)20-8-9-22-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21)
InChIKeyZNLNQELGQKOMCI-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide (CID 2620677) is 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide is O=C(NCCOc1ccccc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZNLNQELGQKOMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2S/c18-15-13-7-6-11(19)10-14(13)23-16(15)17(21)20-8-9-22-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,20,21).
What are the key properties of 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 349.81 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2620677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).