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

C25H20FNO4S2 — CID 58478593

IUPAC(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](CS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H20FNO4S2/c1-27-15-18(22-4-2-3-5-23(22)27)14-19(25(28)29)16-33(30,31)24-13-12-21(32-24)11-8-17-6-9-20(26)10-7-17/h2-7,9-10,12-13,15,19H,14,16H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyUGLNYHVGWKQNTP-IBGZPJMESA-N
MW481.57 g/mol
LogP4.50
Rot. Bonds6

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

(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 58478593) has the molecular formula C25H20FNO4S2 and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID58478593
Molecular FormulaC25H20FNO4S2
Molecular Weight481.57 g/mol
Exact Mass481.08
IUPAC Name(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](CS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21
InChIInChI=1S/C25H20FNO4S2/c1-27-15-18(22-4-2-3-5-23(22)27)14-19(25(28)29)16-33(30,31)24-13-12-21(32-24)11-8-17-6-9-20(26)10-7-17/h2-7,9-10,12-13,15,19H,14,16H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyUGLNYHVGWKQNTP-IBGZPJMESA-N
XLogP4.50
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
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 (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid (CID 58478593) is (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@@H](CS(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)s2)C(=O)O)c2ccccc21.
What is the InChIKey of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is UGLNYHVGWKQNTP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20FNO4S2/c1-27-15-18(22-4-2-3-5-23(22)27)14-19(25(28)29)16-33(30,31)24-13-12-21(32-24)11-8-17-6-9-20(26)10-7-17/h2-7,9-10,12-13,15,19H,14,16H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(4-fluorophenyl)ethynyl]thiophen-2-yl]sulfonylmethyl]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 58478593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).