(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide

C23H20BrN5O4S2 — CID 10144705

IUPAC(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C/c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C23H20BrN5O4S2/c1-16-4-6-17(7-5-16)20-21(29-35(30,31)12-8-19-3-2-11-34-19)27-15-28-22(20)32-9-10-33-23-25-13-18(24)14-26-23/h2-8,11-15H,9-10H2,1H3,(H,27,28,29)/b12-8+
InChIKeyAWCUTSLFDTUMOV-XYOKQWHBSA-N
MW574.48 g/mol
LogP4.94
Rot. Bonds10

About (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide

(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide (PubChem CID 10144705) has the molecular formula C23H20BrN5O4S2 and a molecular weight of 574.48 g/mol. Its IUPAC name is (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
PubChem CID10144705
Molecular FormulaC23H20BrN5O4S2
Molecular Weight574.48 g/mol
Exact Mass573.01
IUPAC Name(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)/C=C/c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C23H20BrN5O4S2/c1-16-4-6-17(7-5-16)20-21(29-35(30,31)12-8-19-3-2-11-34-19)27-15-28-22(20)32-9-10-33-23-25-13-18(24)14-26-23/h2-8,11-15H,9-10H2,1H3,(H,27,28,29)/b12-8+
InChIKeyAWCUTSLFDTUMOV-XYOKQWHBSA-N
XLogP4.94
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The IUPAC name of (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide (CID 10144705) is (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide.
What is the SMILES notation for (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The canonical SMILES for (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1.
What is the InChIKey of (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
The InChIKey is AWCUTSLFDTUMOV-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H20BrN5O4S2/c1-16-4-6-17(7-5-16)20-21(29-35(30,31)12-8-19-3-2-11-34-19)27-15-28-22(20)32-9-10-33-23-25-13-18(24)14-26-23/h2-8,11-15H,9-10H2,1H3,(H,27,28,29)/b12-8+.
What are the key properties of (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide?
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide has a molecular weight of 574.48 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide is sourced from PubChem (CID 10144705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).