(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid

C29H22N2O5S2 — CID 11800650

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C29H22N2O5S2/c32-29(33)27(18-21-19-30-26-9-5-4-8-25(21)26)31-38(34,35)28-17-16-24(37-28)15-12-20-10-13-23(14-11-20)36-22-6-2-1-3-7-22/h1-11,13-14,16-17,19,27,30-31H,18H2,(H,32,33)/t27-/m1/s1
InChIKeyOELFZOQYHXDMPS-HHHXNRCGSA-N
MW542.64 g/mol
LogP5.40
Rot. Bonds8

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

(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 11800650) has the molecular formula C29H22N2O5S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID11800650
Molecular FormulaC29H22N2O5S2
Molecular Weight542.64 g/mol
Exact Mass542.10
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C29H22N2O5S2/c32-29(33)27(18-21-19-30-26-9-5-4-8-25(21)26)31-38(34,35)28-17-16-24(37-28)15-12-20-10-13-23(14-11-20)36-22-6-2-1-3-7-22/h1-11,13-14,16-17,19,27,30-31H,18H2,(H,32,33)/t27-/m1/s1
InChIKeyOELFZOQYHXDMPS-HHHXNRCGSA-N
XLogP5.40
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid (CID 11800650) is (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is OELFZOQYHXDMPS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H22N2O5S2/c32-29(33)27(18-21-19-30-26-9-5-4-8-25(21)26)31-38(34,35)28-17-16-24(37-28)15-12-20-10-13-23(14-11-20)36-22-6-2-1-3-7-22/h1-11,13-14,16-17,19,27,30-31H,18H2,(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 542.64 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-phenoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11800650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).