3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide

C16H18ClFN2O2S — CID 2329891

IUPAC3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H18ClFN2O2S/c17-14-12-3-2-11(18)10-13(12)23-15(14)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)
InChIKeyDDOXIGPRAKULBX-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.15
Rot. Bonds5

About 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 2329891) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID2329891
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H18ClFN2O2S/c17-14-12-3-2-11(18)10-13(12)23-15(14)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21)
InChIKeyDDOXIGPRAKULBX-UHFFFAOYSA-N
XLogP3.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide (CID 2329891) is 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DDOXIGPRAKULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c17-14-12-3-2-11(18)10-13(12)23-15(14)16(21)19-4-1-5-20-6-8-22-9-7-20/h2-3,10H,1,4-9H2,(H,19,21).
What are the key properties of 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 356.85 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2329891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).