(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine

C16H23NO4S — CID 6447304

IUPAC(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine
SMILESCCCC1(c2cccs2)CCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19NS.C4H4O4/c1-3-6-12(7-8-13(2)10-12)11-5-4-9-14-11;5-3(6)1-2-4(7)8/h4-5,9H,3,6-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQFUNAUMZOPMYDE-WLHGVMLRSA-N
MW325.43 g/mol
LogP2.83
Rot. Bonds5

About (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine

(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine (PubChem CID 6447304) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine
PubChem CID6447304
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine
SMILESCCCC1(c2cccs2)CCN(C)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H19NS.C4H4O4/c1-3-6-12(7-8-13(2)10-12)11-5-4-9-14-11;5-3(6)1-2-4(7)8/h4-5,9H,3,6-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQFUNAUMZOPMYDE-WLHGVMLRSA-N
XLogP2.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine (CID 6447304) is (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine is CCCC1(c2cccs2)CCN(C)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine?
The InChIKey is QFUNAUMZOPMYDE-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H19NS.C4H4O4/c1-3-6-12(7-8-13(2)10-12)11-5-4-9-14-11;5-3(6)1-2-4(7)8/h4-5,9H,3,6-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine?
(E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine has a molecular weight of 325.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-3-propyl-3-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 6447304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).