4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C16H15BrN2O3S — CID 654554

IUPAC4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1
InChIInChI=1S/C16H15BrN2O3S/c1-3-4-23-16-11(8-18)10(7-14(20)19-16)9-5-12(17)15(21)13(6-9)22-2/h3,5-6,10,21H,1,4,7H2,2H3,(H,19,20)
InChIKeyMEZWCJSURFLCQS-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.42
Rot. Bonds5

About 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 654554) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID654554
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1
InChIInChI=1S/C16H15BrN2O3S/c1-3-4-23-16-11(8-18)10(7-14(20)19-16)9-5-12(17)15(21)13(6-9)22-2/h3,5-6,10,21H,1,4,7H2,2H3,(H,19,20)
InChIKeyMEZWCJSURFLCQS-UHFFFAOYSA-N
XLogP3.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 654554) is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is C=CCSC1=C(C#N)C(c2cc(Br)c(O)c(OC)c2)CC(=O)N1.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is MEZWCJSURFLCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c1-3-4-23-16-11(8-18)10(7-14(20)19-16)9-5-12(17)15(21)13(6-9)22-2/h3,5-6,10,21H,1,4,7H2,2H3,(H,19,20).
What are the key properties of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 395.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-prop-2-enylsulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 654554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).