ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate

C19H21NO2S — CID 59789406

IUPACethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccsc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H21NO2S/c1-2-22-19(21)18-13-20(12-15-6-4-3-5-7-15)10-8-17(18)16-9-11-23-14-16/h3-7,9,11,14H,2,8,10,12-13H2,1H3
InChIKeyMMWCNVYTRPQQCI-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.97
Rot. Bonds5

About ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 59789406) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID59789406
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Nameethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccsc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H21NO2S/c1-2-22-19(21)18-13-20(12-15-6-4-3-5-7-15)10-8-17(18)16-9-11-23-14-16/h3-7,9,11,14H,2,8,10,12-13H2,1H3
InChIKeyMMWCNVYTRPQQCI-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 59789406) is ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccsc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is MMWCNVYTRPQQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-2-22-19(21)18-13-20(12-15-6-4-3-5-7-15)10-8-17(18)16-9-11-23-14-16/h3-7,9,11,14H,2,8,10,12-13H2,1H3.
What are the key properties of ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-thiophen-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 59789406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).