2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile

C22H17BrN4O3S — CID 4239724

IUPAC2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile
SMILESCC(C)Cc1c(C#N)c(N)nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c1C#N
InChIInChI=1S/C22H17BrN4O3S/c1-11(2)5-14-16(8-24)20(26)27-21(17(14)9-25)31-10-18(28)15-7-12-6-13(23)3-4-19(12)30-22(15)29/h3-4,6-7,11H,5,10H2,1-2H3,(H2,26,27)
InChIKeyBDOKYYVEUBFHKD-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.45
Rot. Bonds6

About 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile (PubChem CID 4239724) has the molecular formula C22H17BrN4O3S and a molecular weight of 497.37 g/mol. Its IUPAC name is 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile
PubChem CID4239724
Molecular FormulaC22H17BrN4O3S
Molecular Weight497.37 g/mol
Exact Mass496.02
IUPAC Name2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile
SMILESCC(C)Cc1c(C#N)c(N)nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c1C#N
InChIInChI=1S/C22H17BrN4O3S/c1-11(2)5-14-16(8-24)20(26)27-21(17(14)9-25)31-10-18(28)15-7-12-6-13(23)3-4-19(12)30-22(15)29/h3-4,6-7,11H,5,10H2,1-2H3,(H2,26,27)
InChIKeyBDOKYYVEUBFHKD-UHFFFAOYSA-N
XLogP4.45
TPSA133.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile (CID 4239724) is 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile is CC(C)Cc1c(C#N)c(N)nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c1C#N.
What is the InChIKey of 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile?
The InChIKey is BDOKYYVEUBFHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O3S/c1-11(2)5-14-16(8-24)20(26)27-21(17(14)9-25)31-10-18(28)15-7-12-6-13(23)3-4-19(12)30-22(15)29/h3-4,6-7,11H,5,10H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile has a molecular weight of 497.37 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4239724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).