dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate

C16H14BrNO4S — CID 168647940

IUPACdimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Br)c2S)C=CC=C1
InChIInChI=1S/C16H14BrNO4S/c1-21-15(19)10-6-3-4-9-18(13(10)16(20)22-2)12-8-5-7-11(17)14(12)23/h3-9,23H,1-2H3
InChIKeyVKDVCWUTUKXAKE-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.23
Rot. Bonds3

About dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168647940) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
PubChem CID168647940
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Namedimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(Br)c2S)C=CC=C1
InChIInChI=1S/C16H14BrNO4S/c1-21-15(19)10-6-3-4-9-18(13(10)16(20)22-2)12-8-5-7-11(17)14(12)23/h3-9,23H,1-2H3
InChIKeyVKDVCWUTUKXAKE-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(4-bromo-2-methoxycarbonyl-3-methylphenyl)azepine-2,3-dicarboxylate
CID 168648069
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate (CID 168647940) is dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(Br)c2S)C=CC=C1.
What is the InChIKey of dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is VKDVCWUTUKXAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-21-15(19)10-6-3-4-9-18(13(10)16(20)22-2)12-8-5-7-11(17)14(12)23/h3-9,23H,1-2H3.
What are the key properties of dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 396.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).