methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate

C14H16BrNO4S — CID 78926878

IUPACmethyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CSc2ccc(Br)cc2)CCO1
InChIInChI=1S/C14H16BrNO4S/c1-19-14(18)12-8-16(6-7-20-12)13(17)9-21-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyYVUOEJAFUTYKLD-UHFFFAOYSA-N
MW374.26 g/mol
LogP1.94
Rot. Bonds4

About methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate

methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate (PubChem CID 78926878) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate
PubChem CID78926878
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Namemethyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CSc2ccc(Br)cc2)CCO1
InChIInChI=1S/C14H16BrNO4S/c1-19-14(18)12-8-16(6-7-20-12)13(17)9-21-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3
InChIKeyYVUOEJAFUTYKLD-UHFFFAOYSA-N
XLogP1.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(2-thiophen-2-ylsulfanylacetyl)morpholine-2-carboxylate
CID 78926910
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
methyl 4-(2-amino-5-bromobenzoyl)morpholine-2-carboxylate
CID 115534989
methyl 4-[2-(4-hydroxyphenyl)acetyl]morpholine-2-carboxylate
CID 80706522
methyl 4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]morpholine-2-carboxylate
CID 78926687
methyl 4-(5-bromopentanoyl)morpholine-2-carboxylate
CID 107910433
methyl 4-(3-pyridin-4-ylpropanoyl)morpholine-2-carboxylate
CID 78927221
methyl 4-[2-(2,5-dimethylphenyl)acetyl]morpholine-2-carboxylate
CID 78926667
methyl 4-(5-bromo-2-chloropyridine-3-carbonyl)morpholine-2-carboxylate
CID 78926720
methyl 4-(2-acetamidoacetyl)morpholine-2-carboxylate
CID 78927137
methyl 4-[2-(2,4,6-trimethylphenyl)acetyl]morpholine-2-carboxylate
CID 122159279
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate (CID 78926878) is methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate is COC(=O)C1CN(C(=O)CSc2ccc(Br)cc2)CCO1.
What is the InChIKey of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate?
The InChIKey is YVUOEJAFUTYKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-19-14(18)12-8-16(6-7-20-12)13(17)9-21-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3.
What are the key properties of methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate?
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate has a molecular weight of 374.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromophenyl)sulfanylacetyl]morpholine-2-carboxylate is sourced from PubChem (CID 78926878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).