ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate

C20H23ClN2O4S — CID 175042976

IUPACethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Cl)c(Nc2ccc(N3CCOCC3=O)cc2)c1C(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-20(25)18-16(12(2)3)17(19(21)28-18)22-13-5-7-14(8-6-13)23-9-10-26-11-15(23)24/h5-8,12,22H,4,9-11H2,1-3H3
InChIKeyUNLSISOYVGLATJ-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.81
Rot. Bonds6

About ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate

ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate (PubChem CID 175042976) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate
PubChem CID175042976
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nameethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Cl)c(Nc2ccc(N3CCOCC3=O)cc2)c1C(C)C
InChIInChI=1S/C20H23ClN2O4S/c1-4-27-20(25)18-16(12(2)3)17(19(21)28-18)22-13-5-7-14(8-6-13)23-9-10-26-11-15(23)24/h5-8,12,22H,4,9-11H2,1-3H3
InChIKeyUNLSISOYVGLATJ-UHFFFAOYSA-N
XLogP4.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate with MolForge

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Related Compounds

2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
5-bromo-N-[4-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]pentan-2-yl]thiophene-2-carboxamide
CID 68882975
4-[4-(propan-2-ylamino)phenyl]morpholin-3-one
CID 70327069
4-[4-[[(2S)-2-hydroxybutyl]amino]phenyl]morpholin-3-one
CID 59515485
5-chloro-3-[2-hydroxy-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 90258799
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
ethyl 4-[4-(3-oxomorpholin-4-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110372453
methyl-methylidene-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyloxymethyl]phosphanium
CID 123669278
2-amino-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 69444352
[2-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate
CID 24771464
4-[4-[(3-amino-2-hydroxypropyl)amino]phenyl]morpholin-3-one;hydrochloride
CID 70873276
methyl N-[(2R)-3-chloro-2-methylpropyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 59515501

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate (CID 175042976) is ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate is CCOC(=O)c1sc(Cl)c(Nc2ccc(N3CCOCC3=O)cc2)c1C(C)C.
What is the InChIKey of ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate?
The InChIKey is UNLSISOYVGLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-27-20(25)18-16(12(2)3)17(19(21)28-18)22-13-5-7-14(8-6-13)23-9-10-26-11-15(23)24/h5-8,12,22H,4,9-11H2,1-3H3.
What are the key properties of ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate?
ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate has a molecular weight of 422.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-[4-(3-oxomorpholin-4-yl)anilino]-3-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 175042976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).