5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid

C20H16FNO4S — CID 23602076

IUPAC5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H16FNO4S/c1-2-26-15-8-6-12(7-9-15)17-11-16(18(27-17)20(24)25)22-19(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyFBEJTJABXNCASC-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.90
Rot. Bonds6

About 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid

5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 23602076) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID23602076
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H16FNO4S/c1-2-26-15-8-6-12(7-9-15)17-11-16(18(27-17)20(24)25)22-19(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyFBEJTJABXNCASC-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 23602076) is 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid is CCOc1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is FBEJTJABXNCASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-2-26-15-8-6-12(7-9-15)17-11-16(18(27-17)20(24)25)22-19(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-[(3-fluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23602076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).