(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate

C24H19N2O4S2- — CID 59104387

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
SMILESCc1ccc(C#Cc2ccc(OOSN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)29-30-32-26-22(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)/p-1/t22-/m1/s1
InChIKeyGTSYUOBDSZUCRT-JOCHJYFZSA-M
MW463.56 g/mol
LogP3.76
Rot. Bonds8

About (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate (PubChem CID 59104387) has the molecular formula C24H19N2O4S2- and a molecular weight of 463.56 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
PubChem CID59104387
Molecular FormulaC24H19N2O4S2-
Molecular Weight463.56 g/mol
Exact Mass463.08
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate
SMILESCc1ccc(C#Cc2ccc(OOSN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)29-30-32-26-22(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)/p-1/t22-/m1/s1
InChIKeyGTSYUOBDSZUCRT-JOCHJYFZSA-M
XLogP3.76
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
CID 154660254
CID 154660254
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-methylphenoxy)acetyl]amino]propanoate
CID 6972941
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate (CID 59104387) is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate is Cc1ccc(C#Cc2ccc(OOSN[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate?
The InChIKey is GTSYUOBDSZUCRT-JOCHJYFZSA-M. The full InChI is InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)29-30-32-26-22(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)/p-1/t22-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate?
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate has a molecular weight of 463.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]peroxysulfanylamino]propanoate is sourced from PubChem (CID 59104387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).