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

C20H15F2NO4S — CID 159634551

IUPAC3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(C4CC4)c23)c(F)c1
InChIInChI=1S/C20H15F2NO4S/c21-13-6-10(19(23)24)7-14(22)17(13)27-8-12-16-11(9-4-5-9)2-1-3-15(16)28-18(12)20(25)26/h1-3,6-7,9H,4-5,8H2,(H2,23,24)(H,25,26)
InChIKeyMPOKRUQZMAIFIV-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.43
Rot. Bonds6

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

3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid (PubChem CID 159634551) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid
PubChem CID159634551
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(C4CC4)c23)c(F)c1
InChIInChI=1S/C20H15F2NO4S/c21-13-6-10(19(23)24)7-14(22)17(13)27-8-12-16-11(9-4-5-9)2-1-3-15(16)28-18(12)20(25)26/h1-3,6-7,9H,4-5,8H2,(H2,23,24)(H,25,26)
InChIKeyMPOKRUQZMAIFIV-UHFFFAOYSA-N
XLogP4.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.43
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-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid (CID 159634551) is 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid is NC(=O)c1cc(F)c(OCc2c(C(=O)O)sc3cccc(C4CC4)c23)c(F)c1.
What is the InChIKey of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is MPOKRUQZMAIFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c21-13-6-10(19(23)24)7-14(22)17(13)27-8-12-16-11(9-4-5-9)2-1-3-15(16)28-18(12)20(25)26/h1-3,6-7,9H,4-5,8H2,(H2,23,24)(H,25,26).
What are the key properties of 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-cyclopropyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 4.43, 6 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-cyclopropyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 159634551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).