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

C24H20N2O4S2 — CID 155013132

IUPAC(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-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](C(=O)O)N(C#Cc1cccc(C)c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H20N2O4S2/c1-17-6-4-7-18(14-17)11-12-26(32(29,30)23-10-5-13-31-23)22(24(27)28)15-19-16-25-21-9-3-2-8-20(19)21/h2-10,13-14,16,22,25H,15H2,1H3,(H,27,28)/t22-/m1/s1/i2D,3D,8D,9D,16D
InChIKeyIFKFWRCHAIXHFR-UOKOPVLDSA-N
MW469.60 g/mol
LogP4.23
Rot. Bonds6

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

(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (PubChem CID 155013132) has the molecular formula C24H20N2O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
PubChem CID155013132
Molecular FormulaC24H20N2O4S2
Molecular Weight469.60 g/mol
Exact Mass469.12
IUPAC Name(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-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](C(=O)O)N(C#Cc1cccc(C)c1)S(=O)(=O)c1cccs1
InChIInChI=1S/C24H20N2O4S2/c1-17-6-4-7-18(14-17)11-12-26(32(29,30)23-10-5-13-31-23)22(24(27)28)15-19-16-25-21-9-3-2-8-20(19)21/h2-10,13-14,16,22,25H,15H2,1H3,(H,27,28)/t22-/m1/s1/i2D,3D,8D,9D,16D
InChIKeyIFKFWRCHAIXHFR-UOKOPVLDSA-N
XLogP4.23
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (CID 155013132) is (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-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](C(=O)O)N(C#Cc1cccc(C)c1)S(=O)(=O)c1cccs1.
What is the InChIKey of (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The InChIKey is IFKFWRCHAIXHFR-UOKOPVLDSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-17-6-4-7-18(14-17)11-12-26(32(29,30)23-10-5-13-31-23)22(24(27)28)15-19-16-25-21-9-3-2-8-20(19)21/h2-10,13-14,16,22,25H,15H2,1H3,(H,27,28)/t22-/m1/s1/i2D,3D,8D,9D,16D.
What are the key properties of (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid has a molecular weight of 469.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155013132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).