(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid

C24H17FN2O4S2 — CID 46840754

IUPAC(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1cnc2ccccc2c1)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C24H17FN2O4S2/c25-19-8-5-16(6-9-19)7-10-20-11-12-23(32-20)33(30,31)27-22(24(28)29)14-17-13-18-3-1-2-4-21(18)26-15-17/h1-6,8-9,11-13,15,22,27H,14H2,(H,28,29)/t22-/m0/s1
InChIKeyHOJCKBXPWPILBO-QFIPXVFZSA-N
MW480.54 g/mol
LogP3.81
Rot. Bonds6

About (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid

(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid (PubChem CID 46840754) has the molecular formula C24H17FN2O4S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
PubChem CID46840754
Molecular FormulaC24H17FN2O4S2
Molecular Weight480.54 g/mol
Exact Mass480.06
IUPAC Name(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1cnc2ccccc2c1)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C24H17FN2O4S2/c25-19-8-5-16(6-9-19)7-10-20-11-12-23(32-20)33(30,31)27-22(24(28)29)14-17-13-18-3-1-2-4-21(18)26-15-17/h1-6,8-9,11-13,15,22,27H,14H2,(H,28,29)/t22-/m0/s1
InChIKeyHOJCKBXPWPILBO-QFIPXVFZSA-N
XLogP3.81
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid (CID 46840754) is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid is O=C(O)[C@H](Cc1cnc2ccccc2c1)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1.
What is the InChIKey of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid?
The InChIKey is HOJCKBXPWPILBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H17FN2O4S2/c25-19-8-5-16(6-9-19)7-10-20-11-12-23(32-20)33(30,31)27-22(24(28)29)14-17-13-18-3-1-2-4-21(18)26-15-17/h1-6,8-9,11-13,15,22,27H,14H2,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid?
(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid has a molecular weight of 480.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 46840754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).