3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 76981043

IUPAC3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)CCN(C(=O)c2ccc(C=CC(=O)O)s2)CC1
InChIInChI=1S/C15H19NO3S/c1-15(2)7-9-16(10-8-15)14(19)12-5-3-11(20-12)4-6-13(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyLAKKRQRWEPNLBN-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.11
Rot. Bonds3

About 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76981043) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76981043
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)CCN(C(=O)c2ccc(C=CC(=O)O)s2)CC1
InChIInChI=1S/C15H19NO3S/c1-15(2)7-9-16(10-8-15)14(19)12-5-3-11(20-12)4-6-13(17)18/h3-6H,7-10H2,1-2H3,(H,17,18)
InChIKeyLAKKRQRWEPNLBN-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 76981043) is 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is CC1(C)CCN(C(=O)c2ccc(C=CC(=O)O)s2)CC1.
What is the InChIKey of 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is LAKKRQRWEPNLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2)7-9-16(10-8-15)14(19)12-5-3-11(20-12)4-6-13(17)18/h3-6H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76981043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).