2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

C19H16BrN3O2S — CID 4130151

IUPAC2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c(C)c1C
InChIInChI=1S/C19H16BrN3O2S/c1-10-11(2)15(9-21)18(22-12(10)3)26-16-8-17(24)23(19(16)25)14-6-4-13(20)5-7-14/h4-7,16H,8H2,1-3H3
InChIKeyLOVNDAPDWGHAES-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.07
Rot. Bonds3

About 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 4130151) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID4130151
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c(C)c1C
InChIInChI=1S/C19H16BrN3O2S/c1-10-11(2)15(9-21)18(22-12(10)3)26-16-8-17(24)23(19(16)25)14-6-4-13(20)5-7-14/h4-7,16H,8H2,1-3H3
InChIKeyLOVNDAPDWGHAES-UHFFFAOYSA-N
XLogP4.07
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (CID 4130151) is 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c(C)c1C.
What is the InChIKey of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is LOVNDAPDWGHAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/c1-10-11(2)15(9-21)18(22-12(10)3)26-16-8-17(24)23(19(16)25)14-6-4-13(20)5-7-14/h4-7,16H,8H2,1-3H3.
What are the key properties of 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 430.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 4130151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).