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

C25H20FNO4S2 — CID 58478552

IUPAC(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2sc(S(=O)(=O)CC(Cc3c[nH]c4ccccc34)C(=O)O)cc2F)cc1
InChIInChI=1S/C25H20FNO4S2/c1-16-6-8-17(9-7-16)10-11-23-21(26)13-24(32-23)33(30,31)15-19(25(28)29)12-18-14-27-22-5-3-2-4-20(18)22/h2-9,13-14,19,27H,12,15H2,1H3,(H,28,29)
InChIKeyBGFOOPKRCJONOR-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.79
Rot. Bonds6

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

(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 58478552) has the molecular formula C25H20FNO4S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid
PubChem CID58478552
Molecular FormulaC25H20FNO4S2
Molecular Weight481.57 g/mol
Exact Mass481.08
IUPAC Name(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2sc(S(=O)(=O)CC(Cc3c[nH]c4ccccc34)C(=O)O)cc2F)cc1
InChIInChI=1S/C25H20FNO4S2/c1-16-6-8-17(9-7-16)10-11-23-21(26)13-24(32-23)33(30,31)15-19(25(28)29)12-18-14-27-22-5-3-2-4-20(18)22/h2-9,13-14,19,27H,12,15H2,1H3,(H,28,29)
InChIKeyBGFOOPKRCJONOR-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

S-3304
CID 10718956
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(R)-3-(1H-Indol-3-yl)-2-(5-p-tolyl-thiophene-2-sulfonylamino)-propionic acid
CID 11797382
(2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 16324483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 10529587
(R)-3-(1H-Indol-3-yl)-2-(5-o-tolylethynyl-thiophene-2-sulfonylamino)-propionic acid
CID 10576110
(R)-3-(1H-Indol-3-yl)-2-[5-(4-nitro-phenylethynyl)-thiophene-2-sulfonylamino]-propionic acid
CID 10791372
(R)-3-(1H-Indol-3-yl)-2-[5-(2-nitro-phenylethynyl)-thiophene-2-sulfonylamino]-propionic acid
CID 10838949
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 11798873
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoic acid
CID 16327461
2-(4-Fluoro-benzenesulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 3157173

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid (CID 58478552) is (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(C#Cc2sc(S(=O)(=O)CC(Cc3c[nH]c4ccccc34)C(=O)O)cc2F)cc1.
What is the InChIKey of (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BGFOOPKRCJONOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S2/c1-16-6-8-17(9-7-16)10-11-23-21(26)13-24(32-23)33(30,31)15-19(25(28)29)12-18-14-27-22-5-3-2-4-20(18)22/h2-9,13-14,19,27H,12,15H2,1H3,(H,28,29).
What are the key properties of (2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(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-[[4-fluoro-5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 58478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).