2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid

C13H11FN2O3S — CID 115284576

IUPAC2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid
SMILESNC(=O)c1c(F)cccc1NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H11FN2O3S/c14-7-3-1-4-8(10(7)12(15)17)16-11(13(18)19)9-5-2-6-20-9/h1-6,11,16H,(H2,15,17)(H,18,19)
InChIKeyBHUCWXYPCAXKPA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.22
Rot. Bonds5

About 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid

2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid (PubChem CID 115284576) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid
PubChem CID115284576
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid
SMILESNC(=O)c1c(F)cccc1NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H11FN2O3S/c14-7-3-1-4-8(10(7)12(15)17)16-11(13(18)19)9-5-2-6-20-9/h1-6,11,16H,(H2,15,17)(H,18,19)
InChIKeyBHUCWXYPCAXKPA-UHFFFAOYSA-N
XLogP2.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid (CID 115284576) is 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid is NC(=O)c1c(F)cccc1NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid?
The InChIKey is BHUCWXYPCAXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-7-3-1-4-8(10(7)12(15)17)16-11(13(18)19)9-5-2-6-20-9/h1-6,11,16H,(H2,15,17)(H,18,19).
What are the key properties of 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid?
2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-3-fluoroanilino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).