(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C24H20N2O4S2 — CID 46842912

IUPAC(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@]([2H])(NS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])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,6D,7D,8D,9D,14D2,15D,22D
InChIKeyYWCLDDLVLSQGSZ-CCJVKIMISA-N
MW479.66 g/mol
LogP3.91
Rot. Bonds7

About (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 46842912) has the molecular formula C24H20N2O4S2 and a molecular weight of 479.66 g/mol. Its IUPAC name is (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID46842912
Molecular FormulaC24H20N2O4S2
Molecular Weight479.66 g/mol
Exact Mass479.18
IUPAC Name(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@]([2H])(NS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])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,6D,7D,8D,9D,14D2,15D,22D
InChIKeyYWCLDDLVLSQGSZ-CCJVKIMISA-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 ≤ 500479.66
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)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 46842912) is (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@]([2H])(NS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2[2H])s1)C(=O)O.
What is the InChIKey of (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is YWCLDDLVLSQGSZ-CCJVKIMISA-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,6D,7D,8D,9D,14D2,15D,22D.
What are the key properties of (2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 479.66 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)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 46842912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).