2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C16H14FNO3S — CID 722907

IUPAC2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyCEGPQGLPBJRLGZ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.72
Rot. Bonds3

About 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 722907) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID722907
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyCEGPQGLPBJRLGZ-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 722907) is 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is CEGPQGLPBJRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-10-7-5-9(6-8-10)14(19)18-15-13(16(20)21)11-3-1-2-4-12(11)22-15/h5-8H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 722907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).