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

C24H19FN2O4S2 — CID 90260544

IUPAC(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-15-6-7-16(12-20(15)25)8-9-18-10-11-23(32-18)33(30,31)27-22(24(28)29)13-17-14-26-21-5-3-2-4-19(17)21/h2-7,10-12,14,22,26-27H,13H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyNYBJEUSDWPSMFC-JOCHJYFZSA-N
MW482.56 g/mol
LogP4.05
Rot. Bonds6

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

(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 90260544) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID90260544
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-15-6-7-16(12-20(15)25)8-9-18-10-11-23(32-18)33(30,31)27-22(24(28)29)13-17-14-26-21-5-3-2-4-19(17)21/h2-7,10-12,14,22,26-27H,13H2,1H3,(H,28,29)/t22-/m1/s1
InChIKeyNYBJEUSDWPSMFC-JOCHJYFZSA-N
XLogP4.05
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 53327891
(2R,3S)-3-(1H-indol-3-yl)-2-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]butanoic acid
CID 90260538
(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)-3-(1H-indol-3-yl)-2-[(4-methylnaphthalen-1-yl)sulfonylamino]propanoic acid
CID 42080951
(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
(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
(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-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 90260544) is (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1F.
What is the InChIKey of (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is NYBJEUSDWPSMFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-15-6-7-16(12-20(15)25)8-9-18-10-11-23(32-18)33(30,31)27-22(24(28)29)13-17-14-26-21-5-3-2-4-19(17)21/h2-7,10-12,14,22,26-27H,13H2,1H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 482.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(3-fluoro-4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 90260544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).