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

C13H15NO3S — CID 77033621

IUPAC3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CC1C(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H15NO3S/c1-8-4-11(8)13(17)14-6-10-5-9(7-18-10)2-3-12(15)16/h2-3,5,7-8,11H,4,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyRLWFGQWPGIRDEL-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.12
Rot. Bonds5

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

3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77033621) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77033621
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CC1C(=O)NCc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C13H15NO3S/c1-8-4-11(8)13(17)14-6-10-5-9(7-18-10)2-3-12(15)16/h2-3,5,7-8,11H,4,6H2,1H3,(H,14,17)(H,15,16)
InChIKeyRLWFGQWPGIRDEL-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
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 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77033621) is 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CC1CC1C(=O)NCc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is RLWFGQWPGIRDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-4-11(8)13(17)14-6-10-5-9(7-18-10)2-3-12(15)16/h2-3,5,7-8,11H,4,6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-methylcyclopropanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).