(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

C24H20N2O4S2 — CID 46842802

IUPAC(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
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C([2H])([2H])[2H])cc2)s1)C(=O)O
InChIInChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m0/s1/i1D3,2D,3D,4D,5D,15D
InChIKeyYWCLDDLVLSQGSZ-VTDVBQNNSA-N
MW472.62 g/mol
LogP3.91
Rot. Bonds7

About (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

(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 (PubChem CID 46842802) has the molecular formula C24H20N2O4S2 and a molecular weight of 472.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46842802
Molecular FormulaC24H20N2O4S2
Molecular Weight472.62 g/mol
Exact Mass472.14
IUPAC Name(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
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C([2H])([2H])[2H])cc2)s1)C(=O)O
InChIInChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m0/s1/i1D3,2D,3D,4D,5D,15D
InChIKeyYWCLDDLVLSQGSZ-VTDVBQNNSA-N
XLogP3.91
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

S-3304
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(R)-3-(1 H-Indol-3-yl)-2-[4-(4-phenyl-piperidin-1-yl)-benzenesulfonylamino]-propionic acid
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CID 1800786
(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
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(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
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CID 4574798
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CID 660261

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C([2H])([2H])[2H])cc2)s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is YWCLDDLVLSQGSZ-VTDVBQNNSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m0/s1/i1D3,2D,3D,4D,5D,15D.
What are the key properties of (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?
(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 has a molecular weight of 472.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46842802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).