2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid

C14H10FNO4S2 — CID 70870563

IUPAC2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C14H10FNO4S2/c15-11-4-1-10(2-5-11)3-6-12-7-8-14(21-12)22(19,20)16-9-13(17)18/h1-2,4-5,7-8,16H,9H2,(H,17,18)
InChIKeyXOGJDUHBVDGSDJ-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.65
Rot. Bonds4

About 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid

2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid (PubChem CID 70870563) has the molecular formula C14H10FNO4S2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid
PubChem CID70870563
Molecular FormulaC14H10FNO4S2
Molecular Weight339.37 g/mol
Exact Mass339.00
IUPAC Name2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C14H10FNO4S2/c15-11-4-1-10(2-5-11)3-6-12-7-8-14(21-12)22(19,20)16-9-13(17)18/h1-2,4-5,7-8,16H,9H2,(H,17,18)
InChIKeyXOGJDUHBVDGSDJ-UHFFFAOYSA-N
XLogP1.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-3-Methyl-2-(5-p-tolylethynyl-thiophene-2-sulfonylamino)-butyric acid
CID 10643325
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 10810483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 11796352
(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
CID 171348437
(2S)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 171353809
2-[[4-(Benzenesulfonyl)thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 9847783
2-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]acetic acid
CID 70870635
2-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonyl-propan-2-yloxyamino]acetic acid
CID 44221321
N-(3-(2-fluorophenyl)prop-2-yn-1-yl)thiophene-2-sulfonamide
CID 90552622
5-ethyl-N-(3-(2-fluorophenyl)prop-2-yn-1-yl)thiophene-2-sulfonamide
CID 90552644
N-(3-(2-fluorophenyl)prop-2-yn-1-yl)-5-methylthiophene-2-sulfonamide
CID 90552645
N-(3-(4-fluorophenyl)prop-2-yn-1-yl)thiophene-2-sulfonamide
CID 90552740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid (CID 70870563) is 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid?
The InChIKey is XOGJDUHBVDGSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S2/c15-11-4-1-10(2-5-11)3-6-12-7-8-14(21-12)22(19,20)16-9-13(17)18/h1-2,4-5,7-8,16H,9H2,(H,17,18).
What are the key properties of 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid?
2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid has a molecular weight of 339.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 70870563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).