3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid

C24H17FN2O4S2 — CID 162374753

IUPAC3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#CN(Cc2ccccc2F)S(=O)(=O)c2cccs2)c1-n1cccc1
InChIInChI=1S/C24H17FN2O4S2/c25-21-10-2-1-7-19(21)17-27(33(30,31)22-11-6-16-32-22)15-12-18-8-5-9-20(24(28)29)23(18)26-13-3-4-14-26/h1-11,13-14,16H,17H2,(H,28,29)
InChIKeyXCKOWRFSEAQPDJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.58
Rot. Bonds6

About 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 162374753) has the molecular formula C24H17FN2O4S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID162374753
Molecular FormulaC24H17FN2O4S2
Molecular Weight480.54 g/mol
Exact Mass480.06
IUPAC Name3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#CN(Cc2ccccc2F)S(=O)(=O)c2cccs2)c1-n1cccc1
InChIInChI=1S/C24H17FN2O4S2/c25-21-10-2-1-7-19(21)17-27(33(30,31)22-11-6-16-32-22)15-12-18-8-5-9-20(24(28)29)23(18)26-13-3-4-14-26/h1-11,13-14,16H,17H2,(H,28,29)
InChIKeyXCKOWRFSEAQPDJ-UHFFFAOYSA-N
XLogP4.58
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 162374753) is 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(C#CN(Cc2ccccc2F)S(=O)(=O)c2cccs2)c1-n1cccc1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is XCKOWRFSEAQPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S2/c25-21-10-2-1-7-19(21)17-27(33(30,31)22-11-6-16-32-22)15-12-18-8-5-9-20(24(28)29)23(18)26-13-3-4-14-26/h1-11,13-14,16H,17H2,(H,28,29).
What are the key properties of 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 480.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 162374753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).