ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate

C15H17Cl3N2O3S — CID 38796944

IUPACethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CSCCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N2O3S/c1-2-23-15(22)12-8-24-4-3-20(12)7-13(21)19-14-10(17)5-9(16)6-11(14)18/h5-6,12H,2-4,7-8H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyZLPZGZKMQGHIKW-GFCCVEGCSA-N
MW411.74 g/mol
LogP3.57
Rot. Bonds5

About ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate

ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate (PubChem CID 38796944) has the molecular formula C15H17Cl3N2O3S and a molecular weight of 411.74 g/mol. Its IUPAC name is ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate
PubChem CID38796944
Molecular FormulaC15H17Cl3N2O3S
Molecular Weight411.74 g/mol
Exact Mass410.00
IUPAC Nameethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@H]1CSCCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N2O3S/c1-2-23-15(22)12-8-24-4-3-20(12)7-13(21)19-14-10(17)5-9(16)6-11(14)18/h5-6,12H,2-4,7-8H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyZLPZGZKMQGHIKW-GFCCVEGCSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
ethyl 4-[2-(benzylcarbamoylamino)-2-oxoethyl]thiomorpholine-3-carboxylate
CID 46481619
ethyl 4-[(4-chlorophenyl)carbamoyl]thiomorpholine-3-carboxylate
CID 23343409
4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905746
4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]thiomorpholine-3-carboxamide
CID 167893321
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(2,4,6-trichlorophenyl)acetamide;hydrochloride
CID 119928016
ethyl 4-(4-chloropyridine-2-carbonyl)thiomorpholine-3-carboxylate
CID 60716375
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 119922480
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-amino-6-chlorobenzoyl)thiomorpholine-3-carboxylate
CID 63658424
4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82906908

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate (CID 38796944) is ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@H]1CSCCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate?
The InChIKey is ZLPZGZKMQGHIKW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17Cl3N2O3S/c1-2-23-15(22)12-8-24-4-3-20(12)7-13(21)19-14-10(17)5-9(16)6-11(14)18/h5-6,12H,2-4,7-8H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate?
ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate has a molecular weight of 411.74 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 38796944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).