3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid

C16H9ClFNO3S — CID 17285279

IUPAC3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C16H9ClFNO3S/c17-13-11-5-4-9(18)7-12(11)23-14(13)15(20)19-10-3-1-2-8(6-10)16(21)22/h1-7H,(H,19,20)(H,21,22)
InChIKeyNRGMJHNCTQCDTC-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.64
Rot. Bonds3

About 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid

3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 17285279) has the molecular formula C16H9ClFNO3S and a molecular weight of 349.77 g/mol. Its IUPAC name is 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid
PubChem CID17285279
Molecular FormulaC16H9ClFNO3S
Molecular Weight349.77 g/mol
Exact Mass349.00
IUPAC Name3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C16H9ClFNO3S/c17-13-11-5-4-9(18)7-12(11)23-14(13)15(20)19-10-3-1-2-8(6-10)16(21)22/h1-7H,(H,19,20)(H,21,22)
InChIKeyNRGMJHNCTQCDTC-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 17285279) is 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is NRGMJHNCTQCDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO3S/c17-13-11-5-4-9(18)7-12(11)23-14(13)15(20)19-10-3-1-2-8(6-10)16(21)22/h1-7H,(H,19,20)(H,21,22).
What are the key properties of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 349.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 17285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).