(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H19NO3S — CID 107183108

IUPAC(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCC1C(=O)NCc1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10-3-2-4-12(10)15(19)16-9-13-11(7-8-20-13)5-6-14(17)18/h5-8,10,12H,2-4,9H2,1H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyVEXSVZOWGSSFNY-AATRIKPKSA-N
MW293.39 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 107183108) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID107183108
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCC1C(=O)NCc1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO3S/c1-10-3-2-4-12(10)15(19)16-9-13-11(7-8-20-13)5-6-14(17)18/h5-8,10,12H,2-4,9H2,1H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyVEXSVZOWGSSFNY-AATRIKPKSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.90
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 (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 107183108) is (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CC1CCCC1C(=O)NCc1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VEXSVZOWGSSFNY-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-3-2-4-12(10)15(19)16-9-13-11(7-8-20-13)5-6-14(17)18/h5-8,10,12H,2-4,9H2,1H3,(H,16,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[(2-methylcyclopentanecarbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 107183108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).