ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate

C14H16BrNO3S — CID 146552540

IUPACethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCCN(S(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO3S/c1-2-19-14(17)11-4-3-9-16(10-11)20(18)13-7-5-12(15)6-8-13/h4-8H,2-3,9-10H2,1H3
InChIKeyFBWHPPLWGMIWAN-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 146552540) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID146552540
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Nameethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CCCN(S(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO3S/c1-2-19-14(17)11-4-3-9-16(10-11)20(18)13-7-5-12(15)6-8-13/h4-8H,2-3,9-10H2,1H3
InChIKeyFBWHPPLWGMIWAN-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
1-(benzenesulfinyl)-5-bromo-3,6-dihydro-2H-pyridine
CID 164656274
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 5-oxocyclohexene-1-carboxylate
CID 101467436
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
CID 101441131
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 106316934
(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90885660
ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701492
ethyl 1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 167262185

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 146552540) is ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CCCN(S(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is FBWHPPLWGMIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-2-19-14(17)11-4-3-9-16(10-11)20(18)13-7-5-12(15)6-8-13/h4-8H,2-3,9-10H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 358.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)sulfinyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 146552540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).