dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate

C20H16BrN3O4S — CID 168646759

IUPACdimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncc(Br)cn2)C=CC=C1
InChIInChI=1S/C20H16BrN3O4S/c1-27-18(25)14-7-5-6-10-24(17(14)19(26)28-2)15-8-3-4-9-16(15)29-20-22-11-13(21)12-23-20/h3-12H,1-2H3
InChIKeyGMIPIFSRFWFBNA-UHFFFAOYSA-N
MW474.34 g/mol
LogP3.88
Rot. Bonds5

About dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168646759) has the molecular formula C20H16BrN3O4S and a molecular weight of 474.34 g/mol. Its IUPAC name is dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate
PubChem CID168646759
Molecular FormulaC20H16BrN3O4S
Molecular Weight474.34 g/mol
Exact Mass473.00
IUPAC Namedimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncc(Br)cn2)C=CC=C1
InChIInChI=1S/C20H16BrN3O4S/c1-27-18(25)14-7-5-6-10-24(17(14)19(26)28-2)15-8-3-4-9-16(15)29-20-22-11-13(21)12-23-20/h3-12H,1-2H3
InChIKeyGMIPIFSRFWFBNA-UHFFFAOYSA-N
XLogP3.88
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate (CID 168646759) is dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2Sc2ncc(Br)cn2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is GMIPIFSRFWFBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O4S/c1-27-18(25)14-7-5-6-10-24(17(14)19(26)28-2)15-8-3-4-9-16(15)29-20-22-11-13(21)12-23-20/h3-12H,1-2H3.
What are the key properties of dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 474.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(5-bromopyrimidin-2-yl)sulfanylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).