6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

C19H14F3NO3S — CID 68694103

IUPAC6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)NC(c3ccccc3)C(F)F)cc2s1
InChIInChI=1S/C19H14F3NO3S/c20-15(12-7-6-11-8-14(19(25)26)27-13(11)9-12)18(24)23-16(17(21)22)10-4-2-1-3-5-10/h1-9,15-17H,(H,23,24)(H,25,26)
InChIKeyHGNMZYMHVWZYHI-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.73
Rot. Bonds6

About 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid

6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 68694103) has the molecular formula C19H14F3NO3S and a molecular weight of 393.39 g/mol. Its IUPAC name is 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID68694103
Molecular FormulaC19H14F3NO3S
Molecular Weight393.39 g/mol
Exact Mass393.06
IUPAC Name6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)C(=O)NC(c3ccccc3)C(F)F)cc2s1
InChIInChI=1S/C19H14F3NO3S/c20-15(12-7-6-11-8-14(19(25)26)27-13(11)9-12)18(24)23-16(17(21)22)10-4-2-1-3-5-10/h1-9,15-17H,(H,23,24)(H,25,26)
InChIKeyHGNMZYMHVWZYHI-UHFFFAOYSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid (CID 68694103) is 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(C(F)C(=O)NC(c3ccccc3)C(F)F)cc2s1.
What is the InChIKey of 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is HGNMZYMHVWZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3S/c20-15(12-7-6-11-8-14(19(25)26)27-13(11)9-12)18(24)23-16(17(21)22)10-4-2-1-3-5-10/h1-9,15-17H,(H,23,24)(H,25,26).
What are the key properties of 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid?
6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 393.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,2-difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68694103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).