4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid

C18H22N2O2S — CID 166268010

IUPAC4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCN(Cc2cc3ccncc3s2)CC1
InChIInChI=1S/C18H22N2O2S/c1-2-3-5-18(17(21)22)6-9-20(10-7-18)13-15-11-14-4-8-19-12-16(14)23-15/h2,4,8,11-12H,1,3,5-7,9-10,13H2,(H,21,22)
InChIKeyURXIEDLEGIRVMX-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.93
Rot. Bonds6

About 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid

4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 166268010) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID166268010
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCN(Cc2cc3ccncc3s2)CC1
InChIInChI=1S/C18H22N2O2S/c1-2-3-5-18(17(21)22)6-9-20(10-7-18)13-15-11-14-4-8-19-12-16(14)23-15/h2,4,8,11-12H,1,3,5-7,9-10,13H2,(H,21,22)
InChIKeyURXIEDLEGIRVMX-UHFFFAOYSA-N
XLogP3.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid (CID 166268010) is 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid is C=CCCC1(C(=O)O)CCN(Cc2cc3ccncc3s2)CC1.
What is the InChIKey of 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is URXIEDLEGIRVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-3-5-18(17(21)22)6-9-20(10-7-18)13-15-11-14-4-8-19-12-16(14)23-15/h2,4,8,11-12H,1,3,5-7,9-10,13H2,(H,21,22).
What are the key properties of 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid?
4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-(thieno[2,3-c]pyridin-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166268010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).