3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid

C15H19NO4S — CID 79692636

IUPAC3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCOC1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C15H19NO4S/c1-2-20-12-5-7-16(8-6-12)15(19)11-9-13(21-10-11)3-4-14(17)18/h3-4,9-10,12H,2,5-8H2,1H3,(H,17,18)
InChIKeyKQDZTNBGZSAROE-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.49
Rot. Bonds5

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

3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692636) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79692636
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCOC1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1
InChIInChI=1S/C15H19NO4S/c1-2-20-12-5-7-16(8-6-12)15(19)11-9-13(21-10-11)3-4-14(17)18/h3-4,9-10,12H,2,5-8H2,1H3,(H,17,18)
InChIKeyKQDZTNBGZSAROE-UHFFFAOYSA-N
XLogP2.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid (CID 79692636) is 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is CCOC1CCN(C(=O)c2csc(C=CC(=O)O)c2)CC1.
What is the InChIKey of 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KQDZTNBGZSAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-20-12-5-7-16(8-6-12)15(19)11-9-13(21-10-11)3-4-14(17)18/h3-4,9-10,12H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).