3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C17H11ClFNO4S — CID 159158527

IUPAC3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(F)c23)cc1Cl
InChIInChI=1S/C17H11ClFNO4S/c18-11-6-8(4-5-9(11)16(20)21)24-7-10-14-12(19)2-1-3-13(14)25-15(10)17(22)23/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyKKEVPSRWMKFFCO-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.07
Rot. Bonds5

About 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 159158527) has the molecular formula C17H11ClFNO4S and a molecular weight of 379.80 g/mol. Its IUPAC name is 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID159158527
Molecular FormulaC17H11ClFNO4S
Molecular Weight379.80 g/mol
Exact Mass379.01
IUPAC Name3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(F)c23)cc1Cl
InChIInChI=1S/C17H11ClFNO4S/c18-11-6-8(4-5-9(11)16(20)21)24-7-10-14-12(19)2-1-3-13(14)25-15(10)17(22)23/h1-6H,7H2,(H2,20,21)(H,22,23)
InChIKeyKKEVPSRWMKFFCO-UHFFFAOYSA-N
XLogP4.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 159158527) is 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(F)c23)cc1Cl.
What is the InChIKey of 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is KKEVPSRWMKFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO4S/c18-11-6-8(4-5-9(11)16(20)21)24-7-10-14-12(19)2-1-3-13(14)25-15(10)17(22)23/h1-6H,7H2,(H2,20,21)(H,22,23).
What are the key properties of 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 379.80 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-3-chlorophenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159158527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).