ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate

C14H18BrNO3S — CID 8604527

IUPACethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-3-19-14(18)9-20-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyRLKUGMGMSJPHLT-JTQLQIEISA-N
MW360.27 g/mol
LogP2.92
Rot. Bonds7

About ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate (PubChem CID 8604527) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
PubChem CID8604527
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Nameethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-3-19-14(18)9-20-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyRLKUGMGMSJPHLT-JTQLQIEISA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate 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

ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
N-[1-(4-bromophenyl)ethyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55336133
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
methyl 2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetate
CID 18078994
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9218856
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide
CID 24544679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate (CID 8604527) is ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is RLKUGMGMSJPHLT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-3-19-14(18)9-20-8-13(17)16-10(2)11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 360.27 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8604527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).