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

C24H19FN2O4S2 — CID 20723062

IUPAC3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccc(F)cc34)C(=O)O)s2)cc1
InChIInChI=1S/C24H19FN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-10-7-18(25)13-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29)
InChIKeyOFUJCTSZRZYOTH-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.05
Rot. Bonds6

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

3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 20723062) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID20723062
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccc(F)cc34)C(=O)O)s2)cc1
InChIInChI=1S/C24H19FN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-10-7-18(25)13-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29)
InChIKeyOFUJCTSZRZYOTH-UHFFFAOYSA-N
XLogP4.05
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.05
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

S-3304
CID 10718956
(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
CID 2211098
(R)-3-(1H-Indol-3-yl)-2-(4-p-tolylethynyl-benzenesulfonylamino)-propionic acid
CID 10623748
(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
N-[(4-Methylphenyl)sulfonyl]tryptophan
CID 582637
(R)-2-Benzenesulfonylamino-3-(1H-indol-3-yl)-propionic acid
CID 770865
(R)-3-(1H-Indol-3-yl)-2-(4-phenylethynyl-benzenesulfonylamino)-propionic acid
CID 10527263
(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-(4-phenylazo-benzenesulfonylamino)-propionic acid
CID 10551440
(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

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 20723062) is 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccc(F)cc34)C(=O)O)s2)cc1.
What is the InChIKey of 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is OFUJCTSZRZYOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-15-2-4-16(5-3-15)6-8-19-9-11-23(32-19)33(30,31)27-22(24(28)29)12-17-14-26-21-10-7-18(25)13-20(17)21/h2-5,7,9-11,13-14,22,26-27H,12H2,1H3,(H,28,29).
What are the key properties of 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 482.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 20723062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).