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

C12H13NO3S — CID 94231025

IUPAC(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCCC2)s1
InChIInChI=1S/C12H13NO3S/c14-11(15)6-4-9-3-5-10(17-9)12(16)13-7-1-2-8-13/h3-6H,1-2,7-8H2,(H,14,15)/b6-4+
InChIKeyBFLYJMDTYWQNBD-GQCTYLIASA-N
MW251.31 g/mol
LogP2.08
Rot. Bonds3

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

(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 94231025) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID94231025
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)N2CCCC2)s1
InChIInChI=1S/C12H13NO3S/c14-11(15)6-4-9-3-5-10(17-9)12(16)13-7-1-2-8-13/h3-6H,1-2,7-8H2,(H,14,15)/b6-4+
InChIKeyBFLYJMDTYWQNBD-GQCTYLIASA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.08
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-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 94231025) is (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)N2CCCC2)s1.
What is the InChIKey of (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BFLYJMDTYWQNBD-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(15)6-4-9-3-5-10(17-9)12(16)13-7-1-2-8-13/h3-6H,1-2,7-8H2,(H,14,15)/b6-4+.
What are the key properties of (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 94231025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).