(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C24H20N2O4S2 — CID 88925039

IUPAC(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILES[2H]C([2H])([2H])c1ccc(C#Cc2ccc(S(=O)(=O)N[C@@]([2H])(C(=O)O)C([2H])([2H])c3c[nH]c4ccccc34)s2)cc1
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-/m1/s1/i1D3,14D2,22D
InChIKeyYWCLDDLVLSQGSZ-ZLGZEZTFSA-N
MW470.60 g/mol
LogP3.91
Rot. Bonds7

About (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 88925039) has the molecular formula C24H20N2O4S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID88925039
Molecular FormulaC24H20N2O4S2
Molecular Weight470.60 g/mol
Exact Mass470.12
IUPAC Name(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILES[2H]C([2H])([2H])c1ccc(C#Cc2ccc(S(=O)(=O)N[C@@]([2H])(C(=O)O)C([2H])([2H])c3c[nH]c4ccccc34)s2)cc1
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-/m1/s1/i1D3,14D2,22D
InChIKeyYWCLDDLVLSQGSZ-ZLGZEZTFSA-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 ≤ 500470.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 88925039) is (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is [2H]C([2H])([2H])c1ccc(C#Cc2ccc(S(=O)(=O)N[C@@]([2H])(C(=O)O)C([2H])([2H])c3c[nH]c4ccccc34)s2)cc1.
What is the InChIKey of (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is YWCLDDLVLSQGSZ-ZLGZEZTFSA-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-/m1/s1/i1D3,14D2,22D.
What are the key properties of (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 470.60 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 (2R)-2,3,3-trideuterio-3-(1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 88925039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).