(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid

C26H23NO4S2 — CID 58478459

IUPAC(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(C)c([2H])c2c1C([2H])([2H])[C@]([2H])(CS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C)c([2H])c2[2H])s1)C(=O)O
InChIInChI=1S/C26H23NO4S2/c1-17-3-6-19(7-4-17)8-9-22-10-12-25(32-22)33(30,31)16-21(26(28)29)14-20-15-27-24-11-5-18(2)13-23(20)24/h3-7,10-13,15,21,27H,14,16H2,1-2H3,(H,28,29)/t21-/m1/s1/i3D,4D,5D,6D,7D,11D,13D,14D2,15D,21D
InChIKeyMTFOBCJMNUHKFV-KXMFBLJCSA-N
MW488.67 g/mol
LogP4.96
Rot. Bonds6

About (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid

(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid (PubChem CID 58478459) has the molecular formula C26H23NO4S2 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid
PubChem CID58478459
Molecular FormulaC26H23NO4S2
Molecular Weight488.67 g/mol
Exact Mass488.18
IUPAC Name(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(C)c([2H])c2c1C([2H])([2H])[C@]([2H])(CS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C)c([2H])c2[2H])s1)C(=O)O
InChIInChI=1S/C26H23NO4S2/c1-17-3-6-19(7-4-17)8-9-22-10-12-25(32-22)33(30,31)16-21(26(28)29)14-20-15-27-24-11-5-18(2)13-23(20)24/h3-7,10-13,15,21,27H,14,16H2,1-2H3,(H,28,29)/t21-/m1/s1/i3D,4D,5D,6D,7D,11D,13D,14D2,15D,21D
InChIKeyMTFOBCJMNUHKFV-KXMFBLJCSA-N
XLogP4.96
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid?
The IUPAC name of (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid (CID 58478459) is (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid.
What is the SMILES notation for (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid?
The canonical SMILES for (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid is [2H]c1[nH]c2c([2H])c([2H])c(C)c([2H])c2c1C([2H])([2H])[C@]([2H])(CS(=O)(=O)c1ccc(C#Cc2c([2H])c([2H])c(C)c([2H])c2[2H])s1)C(=O)O.
What is the InChIKey of (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid?
The InChIKey is MTFOBCJMNUHKFV-KXMFBLJCSA-N. The full InChI is InChI=1S/C26H23NO4S2/c1-17-3-6-19(7-4-17)8-9-22-10-12-25(32-22)33(30,31)16-21(26(28)29)14-20-15-27-24-11-5-18(2)13-23(20)24/h3-7,10-13,15,21,27H,14,16H2,1-2H3,(H,28,29)/t21-/m1/s1/i3D,4D,5D,6D,7D,11D,13D,14D2,15D,21D.
What are the key properties of (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid?
(2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid has a molecular weight of 488.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3-trideuterio-3-(2,4,6,7-tetradeuterio-5-methyl-1H-indol-3-yl)-2-[[5-[2-(2,3,5,6-tetradeuterio-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]propanoic acid is sourced from PubChem (CID 58478459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).