(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid

C24H20N2O4S2 — CID 90260538

IUPAC(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H20N2O4S2/c1-16(20-15-25-21-10-6-5-9-19(20)21)23(24(27)28)26-32(29,30)22-14-13-18(31-22)12-11-17-7-3-2-4-8-17/h2-10,13-16,23,25-26H,1H3,(H,27,28)/t16-,23+/m0/s1
InChIKeyCDRFCXIFGWMYFJ-QMHKHESXSA-N
MW464.57 g/mol
LogP4.16
Rot. Bonds6

About (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid

(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid (PubChem CID 90260538) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
PubChem CID90260538
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H20N2O4S2/c1-16(20-15-25-21-10-6-5-9-19(20)21)23(24(27)28)26-32(29,30)22-14-13-18(31-22)12-11-17-7-3-2-4-8-17/h2-10,13-16,23,25-26H,1H3,(H,27,28)/t16-,23+/m0/s1
InChIKeyCDRFCXIFGWMYFJ-QMHKHESXSA-N
XLogP4.16
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid
CID 58478563
(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
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
2-[[5-[2-(4-methoxyphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 10814028
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 11796352
(2R)-3-(6-fluoro-1H-indol-3-yl)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 90260545
CID 154660254
CID 154660254
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
CID 46840481
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,5,7-trideuterio-1H-indol-3-yl)propanoic acid
CID 46842874
(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
(2S)-3-methyl-2-[[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]sulfonylamino]butanoic acid
CID 71412738

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid (CID 90260538) is (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O.
What is the InChIKey of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid?
The InChIKey is CDRFCXIFGWMYFJ-QMHKHESXSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-16(20-15-25-21-10-6-5-9-19(20)21)23(24(27)28)26-32(29,30)22-14-13-18(31-22)12-11-17-7-3-2-4-8-17/h2-10,13-16,23,25-26H,1H3,(H,27,28)/t16-,23+/m0/s1.
What are the key properties of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid?
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid has a molecular weight of 464.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 90260538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).