3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid

C20H15F2NO4S — CID 23602075

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTJCKRIYCMBBDM-UHFFFAOYSA-N
MW403.41 g/mol
LogP5.04
Rot. Bonds6

About 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid

3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 23602075) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID23602075
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTJCKRIYCMBBDM-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-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid (CID 23602075) is 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid is CCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is NTJCKRIYCMBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)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-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23602075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).