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

C25H21NO4S2 — CID 58478563

IUPAC(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid
SMILESC[C@H](c1c[nH]c2ccccc12)C(CS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C25H21NO4S2/c1-17(21-15-26-23-10-6-5-9-20(21)23)22(25(27)28)16-32(29,30)24-14-13-19(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-15,17,22,26H,16H2,1H3,(H,27,28)/t17-,22?/m1/s1
InChIKeyLCCAGWJVWHBOCY-PLEWWHCXSA-N
MW463.58 g/mol
LogP4.91
Rot. Bonds6

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

(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid (PubChem CID 58478563) has the molecular formula C25H21NO4S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid
PubChem CID58478563
Molecular FormulaC25H21NO4S2
Molecular Weight463.58 g/mol
Exact Mass463.09
IUPAC Name(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid
SMILESC[C@H](c1c[nH]c2ccccc12)C(CS(=O)(=O)c1ccc(C#Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C25H21NO4S2/c1-17(21-15-26-23-10-6-5-9-20(21)23)22(25(27)28)16-32(29,30)24-14-13-19(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-15,17,22,26H,16H2,1H3,(H,27,28)/t17-,22?/m1/s1
InChIKeyLCCAGWJVWHBOCY-PLEWWHCXSA-N
XLogP4.91
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 58478600
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
CID 58478496
(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-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 90260544
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
(2S)-3-(1H-indol-3-yl)-2-[2-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]ethylamino]propanoic acid
CID 155021919
[(1R)-2-(1H-indol-3-yl)-1-[[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]ethyl]phosphonic acid
CID 46840481
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid?
The IUPAC name of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid (CID 58478563) is (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid is C[C@H](c1c[nH]c2ccccc12)C(CS(=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]sulfonylmethyl]butanoic acid?
The InChIKey is LCCAGWJVWHBOCY-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H21NO4S2/c1-17(21-15-26-23-10-6-5-9-20(21)23)22(25(27)28)16-32(29,30)24-14-13-19(31-24)12-11-18-7-3-2-4-8-18/h2-10,13-15,17,22,26H,16H2,1H3,(H,27,28)/t17-,22?/m1/s1.
What are the key properties of (2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid?
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylmethyl]butanoic acid has a molecular weight of 463.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 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]sulfonylmethyl]butanoic acid is sourced from PubChem (CID 58478563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).