(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid

C12H13NO3S — CID 54874829

IUPAC(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-1-3-9(13)10-4-2-8-17-10/h2,4-6,8-9H,1,3,7H2,(H,15,16)/b6-5+
InChIKeyATXWNHQBAVUDAS-AATRIKPKSA-N
MW251.31 g/mol
LogP2.05
Rot. Bonds3

About (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid

(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid (PubChem CID 54874829) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
PubChem CID54874829
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCC1c1cccs1
InChIInChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-1-3-9(13)10-4-2-8-17-10/h2,4-6,8-9H,1,3,7H2,(H,15,16)/b6-5+
InChIKeyATXWNHQBAVUDAS-AATRIKPKSA-N
XLogP2.05
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 ≤ 52.05
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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Related Compounds

3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550294
(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51152883
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
3-[(2-thiophen-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019481
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
2-[[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]-prop-2-enylamino]acetic acid
CID 79270175
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42907920
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
3-chloro-2,2-dimethyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 63679619
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
CID 43578410
4-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 936646

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid (CID 54874829) is (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCC1c1cccs1.
What is the InChIKey of (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is ATXWNHQBAVUDAS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(5-6-12(15)16)13-7-1-3-9(13)10-4-2-8-17-10/h2,4-6,8-9H,1,3,7H2,(H,15,16)/b6-5+.
What are the key properties of (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 54874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).