3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid

C18H19NO4S2 — CID 85216781

IUPAC3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)
InChIKeyMAMDBBMJAYDZQJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.84
Rot. Bonds5

About 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid

3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid (PubChem CID 85216781) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
PubChem CID85216781
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1
InChIInChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)
InChIKeyMAMDBBMJAYDZQJ-UHFFFAOYSA-N
XLogP2.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.84
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 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid (CID 85216781) is 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid is Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)s2)cc1.
What is the InChIKey of 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
The InChIKey is MAMDBBMJAYDZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21).
What are the key properties of 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid?
3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 85216781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).