3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid

C20H15F2NO4S — CID 23647300

IUPAC3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCCOc1ccccc1-c1cc(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1
InChIInChI=1S/C20H15F2NO4S/c1-2-27-16-6-4-3-5-12(16)11-9-14(21)17(15(22)10-11)23-19(24)13-7-8-28-18(13)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyDWCVXAVNBJKTIF-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.04
Rot. Bonds6

About 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid

3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 23647300) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid
PubChem CID23647300
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid
SMILESCCOc1ccccc1-c1cc(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1
InChIInChI=1S/C20H15F2NO4S/c1-2-27-16-6-4-3-5-12(16)11-9-14(21)17(15(22)10-11)23-19(24)13-7-8-28-18(13)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyDWCVXAVNBJKTIF-UHFFFAOYSA-N
XLogP5.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid (CID 23647300) is 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid is CCOc1ccccc1-c1cc(F)c(NC(=O)c2ccsc2C(=O)O)c(F)c1.
What is the InChIKey of 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is DWCVXAVNBJKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-2-27-16-6-4-3-5-12(16)11-9-14(21)17(15(22)10-11)23-19(24)13-7-8-28-18(13)20(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid?
3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethoxyphenyl)-2,6-difluorophenyl]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23647300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).