(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid

C25H20FNO4S2 — CID 58478600

IUPAC(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c2c1
InChIInChI=1S/C25H20FNO4S2/c1-16-2-10-23-22(12-16)18(14-27-23)13-19(25(28)29)15-33(30,31)24-11-9-21(32-24)8-5-17-3-6-20(26)7-4-17/h2-4,6-7,9-12,14,19,27H,13,15H2,1H3,(H,28,29)
InChIKeyJUIIECDUMQBNDK-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.79
Rot. Bonds6

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

(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 58478600) has the molecular formula C25H20FNO4S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
PubChem CID58478600
Molecular FormulaC25H20FNO4S2
Molecular Weight481.57 g/mol
Exact Mass481.08
IUPAC Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1ccc2[nH]cc(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c2c1
InChIInChI=1S/C25H20FNO4S2/c1-16-2-10-23-22(12-16)18(14-27-23)13-19(25(28)29)15-33(30,31)24-11-9-21(32-24)8-5-17-3-6-20(26)7-4-17/h2-4,6-7,9-12,14,19,27H,13,15H2,1H3,(H,28,29)
InChIKeyJUIIECDUMQBNDK-UHFFFAOYSA-N
XLogP4.79
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.79
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

(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 58478496
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 90260545
CID 154660254
CID 154660254
2-[(1-methylindol-3-yl)methyl]-3-[5-(2-phenylethynyl)thiophen-2-yl]sulfonylpropanoic acid
CID 76798857
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(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
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919
(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)-2-[(5-bromothiophen-2-yl)sulfonylmethyl]-3-(2,5,6-trideuterio-1H-indol-3-yl)propanoic acid
CID 58478602

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid (CID 58478600) is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid is Cc1ccc2[nH]cc(CC(CS(=O)(=O)c3ccc(C#Cc4ccc(F)cc4)s3)C(=O)O)c2c1.
What is the InChIKey of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is JUIIECDUMQBNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S2/c1-16-2-10-23-22(12-16)18(14-27-23)13-19(25(28)29)15-33(30,31)24-11-9-21(32-24)8-5-17-3-6-20(26)7-4-17/h2-4,6-7,9-12,14,19,27H,13,15H2,1H3,(H,28,29).
What are the key properties of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58478600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).