(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 83220335

IUPAC(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCC(C)N1C(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-3-12-5-4-10(2)16(12)15(19)11-8-13(20-9-11)6-7-14(17)18/h6-10,12H,3-5H2,1-2H3,(H,17,18)/b7-6+
InChIKeyUPLIQARPUUMGPT-VOTSOKGWSA-N
MW293.39 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 83220335) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID83220335
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCC(C)N1C(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-3-12-5-4-10(2)16(12)15(19)11-8-13(20-9-11)6-7-14(17)18/h6-10,12H,3-5H2,1-2H3,(H,17,18)/b7-6+
InChIKeyUPLIQARPUUMGPT-VOTSOKGWSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 83220335) is (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is CCC1CCC(C)N1C(=O)c1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UPLIQARPUUMGPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-12-5-4-10(2)16(12)15(19)11-8-13(20-9-11)6-7-14(17)18/h6-10,12H,3-5H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 83220335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).