(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid

C24H19FN2O4S2 — CID 46840329

IUPAC(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](NS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C24H19FN2O4S2/c1-27-15-17(20-4-2-3-5-22(20)27)14-21(24(28)29)26-33(30,31)23-13-12-19(32-23)11-8-16-6-9-18(25)10-7-16/h2-7,9-10,12-13,15,21,26H,14H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyFVWQIWZKYZXJJV-NRFANRHFSA-N
MW482.56 g/mol
LogP3.75
Rot. Bonds6

About (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid

(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 46840329) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID46840329
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](NS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C24H19FN2O4S2/c1-27-15-17(20-4-2-3-5-22(20)27)14-21(24(28)29)26-33(30,31)23-13-12-19(32-23)11-8-16-6-9-18(25)10-7-16/h2-7,9-10,12-13,15,21,26H,14H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyFVWQIWZKYZXJJV-NRFANRHFSA-N
XLogP3.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
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 (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid (CID 46840329) is (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@H](NS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is FVWQIWZKYZXJJV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-27-15-17(20-4-2-3-5-22(20)27)14-21(24(28)29)26-33(30,31)23-13-12-19(32-23)11-8-16-6-9-18(25)10-7-16/h2-7,9-10,12-13,15,21,26H,14H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid?
(2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 46840329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).