3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C13H14N2O4S — CID 77033836

IUPAC3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)C2CCC(=O)N2)s1
InChIInChI=1S/C13H14N2O4S/c16-11-5-4-10(15-11)13(19)14-7-9-2-1-8(20-9)3-6-12(17)18/h1-3,6,10H,4-5,7H2,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPSBPBKIZRFFEQD-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.74
Rot. Bonds5

About 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033836) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033836
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNC(=O)C2CCC(=O)N2)s1
InChIInChI=1S/C13H14N2O4S/c16-11-5-4-10(15-11)13(19)14-7-9-2-1-8(20-9)3-6-12(17)18/h1-3,6,10H,4-5,7H2,(H,14,19)(H,15,16)(H,17,18)
InChIKeyPSBPBKIZRFFEQD-UHFFFAOYSA-N
XLogP0.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033663
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79808756
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
N-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793335
5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 110746410
3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77113491
5-oxo-N-[(E)-4-phenylbut-3-enyl]pyrrolidine-2-carboxamide
CID 110667574
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
N-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110471718

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033836) is 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNC(=O)C2CCC(=O)N2)s1.
What is the InChIKey of 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PSBPBKIZRFFEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11-5-4-10(15-11)13(19)14-7-9-2-1-8(20-9)3-6-12(17)18/h1-3,6,10H,4-5,7H2,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).