2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

C19H21NO4S2 — CID 85275502

IUPAC2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C19H21NO4S2/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(25-16)26(23,24)20-18(13(2)3)19(21)22/h5-8,11-13,18,20H,4H2,1-3H3,(H,21,22)
InChIKeyZDCLAWKUXDCGDW-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.10
Rot. Bonds6

About 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid

2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 85275502) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID85275502
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C19H21NO4S2/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(25-16)26(23,24)20-18(13(2)3)19(21)22/h5-8,11-13,18,20H,4H2,1-3H3,(H,21,22)
InChIKeyZDCLAWKUXDCGDW-UHFFFAOYSA-N
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid (CID 85275502) is 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is CCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1.
What is the InChIKey of 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZDCLAWKUXDCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(25-16)26(23,24)20-18(13(2)3)19(21)22/h5-8,11-13,18,20H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 85275502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).