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

C25H22N2O4S2 — CID 11798873

IUPAC(2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C25H22N2O4S2/c1-2-17-7-9-18(10-8-17)11-12-20-13-14-24(32-20)33(30,31)27-23(25(28)29)15-19-16-26-22-6-4-3-5-21(19)22/h3-10,13-14,16,23,26-27H,2,15H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyJWTZXWCNQFZKDO-HSZRJFAPSA-N
MW478.60 g/mol
LogP4.17
Rot. Bonds7

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

(2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11798873) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID11798873
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name(2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C25H22N2O4S2/c1-2-17-7-9-18(10-8-17)11-12-20-13-14-24(32-20)33(30,31)27-23(25(28)29)15-19-16-26-22-6-4-3-5-21(19)22/h3-10,13-14,16,23,26-27H,2,15H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyJWTZXWCNQFZKDO-HSZRJFAPSA-N
XLogP4.17
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 11798873) is (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1.
What is the InChIKey of (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is JWTZXWCNQFZKDO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-2-17-7-9-18(10-8-17)11-12-20-13-14-24(32-20)33(30,31)27-23(25(28)29)15-19-16-26-22-6-4-3-5-21(19)22/h3-10,13-14,16,23,26-27H,2,15H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 478.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11798873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).