5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H17F4NOS — CID 17373768

IUPAC5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc2C1
InChIInChI=1S/C18H17F4NOS/c1-2-10-3-6-15-11(7-10)8-16(25-15)17(24)23-14-9-12(18(20,21)22)4-5-13(14)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyAJGVXMSKCCKNOF-UHFFFAOYSA-N
MW371.40 g/mol
LogP5.67
Rot. Bonds3

About 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 17373768) has the molecular formula C18H17F4NOS and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID17373768
Molecular FormulaC18H17F4NOS
Molecular Weight371.40 g/mol
Exact Mass371.10
IUPAC Name5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC1CCc2sc(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc2C1
InChIInChI=1S/C18H17F4NOS/c1-2-10-3-6-15-11(7-10)8-16(25-15)17(24)23-14-9-12(18(20,21)22)4-5-13(14)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyAJGVXMSKCCKNOF-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 17373768) is 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC1CCc2sc(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc2C1.
What is the InChIKey of 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is AJGVXMSKCCKNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NOS/c1-2-10-3-6-15-11(7-10)8-16(25-15)17(24)23-14-9-12(18(20,21)22)4-5-13(14)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17373768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).