3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid

C18H12ClF2NO4S — CID 159988140

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12
InChIInChI=1S/C18H12ClF2NO4S/c1-7-2-3-10(19)13-9(16(18(24)25)27-15(7)13)6-26-14-11(20)4-8(17(22)23)5-12(14)21/h2-5H,6H2,1H3,(H2,22,23)(H,24,25)
InChIKeyOGPFRNYNXHWCRF-UHFFFAOYSA-N
MW411.81 g/mol
LogP4.52
Rot. Bonds5

About 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 159988140) has the molecular formula C18H12ClF2NO4S and a molecular weight of 411.81 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID159988140
Molecular FormulaC18H12ClF2NO4S
Molecular Weight411.81 g/mol
Exact Mass411.01
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12
InChIInChI=1S/C18H12ClF2NO4S/c1-7-2-3-10(19)13-9(16(18(24)25)27-15(7)13)6-26-14-11(20)4-8(17(22)23)5-12(14)21/h2-5H,6H2,1H3,(H2,22,23)(H,24,25)
InChIKeyOGPFRNYNXHWCRF-UHFFFAOYSA-N
XLogP4.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid (CID 159988140) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid is Cc1ccc(Cl)c2c(COc3c(F)cc(C(N)=O)cc3F)c(C(=O)O)sc12.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is OGPFRNYNXHWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO4S/c1-7-2-3-10(19)13-9(16(18(24)25)27-15(7)13)6-26-14-11(20)4-8(17(22)23)5-12(14)21/h2-5H,6H2,1H3,(H2,22,23)(H,24,25).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 411.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159988140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).