2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

C11H13FN2O3S — CID 114234187

IUPAC2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCNC(=O)CSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-2-14-10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,2,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyITGNNUIKJJDKCI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.33
Rot. Bonds5

About 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 114234187) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
PubChem CID114234187
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCCNC(=O)CSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-2-14-10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,2,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyITGNNUIKJJDKCI-UHFFFAOYSA-N
XLogP1.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (CID 114234187) is 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is CCNC(=O)CSc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is ITGNNUIKJJDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-2-14-10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,2,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 114234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).