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

C24H20N2O4S2 — CID 46842800

IUPAC(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C)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/i2D,3D,4D,5D,15D
InChIKeyYWCLDDLVLSQGSZ-WYTCXTORSA-N
MW469.60 g/mol
LogP3.91
Rot. Bonds6

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

(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (PubChem CID 46842800) has the molecular formula C24H20N2O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
PubChem CID46842800
Molecular FormulaC24H20N2O4S2
Molecular Weight469.60 g/mol
Exact Mass469.12
IUPAC Name(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C)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/i2D,3D,4D,5D,15D
InChIKeyYWCLDDLVLSQGSZ-WYTCXTORSA-N
XLogP3.91
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
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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Related Compounds

(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
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
CID 154660254
CID 154660254
(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
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 90260545
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
(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
N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
CID 141071321
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(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
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 58478496
2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 10814028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (CID 46842800) is (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid is [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C[C@H](NS(=O)(=O)c1ccc(C#Cc2ccc(C)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The InChIKey is YWCLDDLVLSQGSZ-WYTCXTORSA-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/i2D,3D,4D,5D,15D.
What are the key properties of (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid has a molecular weight of 469.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 46842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).