3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

C16H8Cl2F3NOS — CID 5217063

IUPAC3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H8Cl2F3NOS/c17-8-5-6-9-12(7-8)24-14(13(9)18)15(23)22-11-4-2-1-3-10(11)16(19,20)21/h1-7H,(H,22,23)
InChIKeyKRHKUWNKLCFLTL-UHFFFAOYSA-N
MW390.21 g/mol
LogP6.48
Rot. Bonds2

About 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 5217063) has the molecular formula C16H8Cl2F3NOS and a molecular weight of 390.21 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID5217063
Molecular FormulaC16H8Cl2F3NOS
Molecular Weight390.21 g/mol
Exact Mass388.97
IUPAC Name3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H8Cl2F3NOS/c17-8-5-6-9-12(7-8)24-14(13(9)18)15(23)22-11-4-2-1-3-10(11)16(19,20)21/h1-7H,(H,22,23)
InChIKeyKRHKUWNKLCFLTL-UHFFFAOYSA-N
XLogP6.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.21
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 5217063) is 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KRHKUWNKLCFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F3NOS/c17-8-5-6-9-12(7-8)24-14(13(9)18)15(23)22-11-4-2-1-3-10(11)16(19,20)21/h1-7H,(H,22,23).
What are the key properties of 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 390.21 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5217063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).