(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C23H16F2N2O4S2 — CID 90260545

IUPAC(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H16F2N2O4S2/c24-16-4-1-14(2-5-16)3-7-18-8-10-22(32-18)33(30,31)27-21(23(28)29)11-15-13-26-20-12-17(25)6-9-19(15)20/h1-2,4-6,8-10,12-13,21,26-27H,11H2,(H,28,29)/t21-/m1/s1
InChIKeyZMRLQHSMNJOWGJ-OAQYLSRUSA-N
MW486.52 g/mol
LogP3.88
Rot. Bonds6

About (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 90260545) has the molecular formula C23H16F2N2O4S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID90260545
Molecular FormulaC23H16F2N2O4S2
Molecular Weight486.52 g/mol
Exact Mass486.05
IUPAC Name(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1
InChIInChI=1S/C23H16F2N2O4S2/c24-16-4-1-14(2-5-16)3-7-18-8-10-22(32-18)33(30,31)27-21(23(28)29)11-15-13-26-20-12-17(25)6-9-19(15)20/h1-2,4-6,8-10,12-13,21,26-27H,11H2,(H,28,29)/t21-/m1/s1
InChIKeyZMRLQHSMNJOWGJ-OAQYLSRUSA-N
XLogP3.88
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 154660254
CID 154660254
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 46842800
(2S)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 46842802
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 58478600
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
CID 46840481
(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 88925039
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 90260545) is (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(F)cc2)s1.
What is the InChIKey of (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is ZMRLQHSMNJOWGJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H16F2N2O4S2/c24-16-4-1-14(2-5-16)3-7-18-8-10-22(32-18)33(30,31)27-21(23(28)29)11-15-13-26-20-12-17(25)6-9-19(15)20/h1-2,4-6,8-10,12-13,21,26-27H,11H2,(H,28,29)/t21-/m1/s1.
What are the key properties of (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 486.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 90260545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).