3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide

C14H12Cl3NO3S — CID 60613090

IUPAC3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H12Cl3NO3S/c15-7-5-8(16)11-9(6-7)22-13(12(11)17)14(19)18-21-10-3-1-2-4-20-10/h5-6,10H,1-4H2,(H,18,19)
InChIKeyIKTLWGIHUWYNJU-UHFFFAOYSA-N
MW380.68 g/mol
LogP5.05
Rot. Bonds3

About 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide (PubChem CID 60613090) has the molecular formula C14H12Cl3NO3S and a molecular weight of 380.68 g/mol. Its IUPAC name is 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide
PubChem CID60613090
Molecular FormulaC14H12Cl3NO3S
Molecular Weight380.68 g/mol
Exact Mass378.96
IUPAC Name3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C14H12Cl3NO3S/c15-7-5-8(16)11-9(6-7)22-13(12(11)17)14(19)18-21-10-3-1-2-4-20-10/h5-6,10H,1-4H2,(H,18,19)
InChIKeyIKTLWGIHUWYNJU-UHFFFAOYSA-N
XLogP5.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide (CID 60613090) is 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide is O=C(NOC1CCCCO1)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide?
The InChIKey is IKTLWGIHUWYNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO3S/c15-7-5-8(16)11-9(6-7)22-13(12(11)17)14(19)18-21-10-3-1-2-4-20-10/h5-6,10H,1-4H2,(H,18,19).
What are the key properties of 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide has a molecular weight of 380.68 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-(oxan-2-yloxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60613090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).