ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate

C21H23ClN2O5S — CID 17062593

IUPACethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C21H23ClN2O5S/c1-3-29-21(27)17-13(2)18(20(26)24-8-10-28-11-9-24)30-19(17)23-16(25)12-14-4-6-15(22)7-5-14/h4-7H,3,8-12H2,1-2H3,(H,23,25)
InChIKeyQHVLZHHRSCHSAE-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate

ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate (PubChem CID 17062593) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
PubChem CID17062593
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)N2CCOCC2)c1C
InChIInChI=1S/C21H23ClN2O5S/c1-3-29-21(27)17-13(2)18(20(26)24-8-10-28-11-9-24)30-19(17)23-16(25)12-14-4-6-15(22)7-5-14/h4-7H,3,8-12H2,1-2H3,(H,23,25)
InChIKeyQHVLZHHRSCHSAE-UHFFFAOYSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1130857
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1004833
methyl 4-methyl-5-(morpholine-4-carbonyl)-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 1131506
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 2-(butanoylamino)-4-methyl-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17062357
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 1038982
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18291127
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate (CID 17062593) is ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc(C(=O)N2CCOCC2)c1C.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
The InChIKey is QHVLZHHRSCHSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-3-29-21(27)17-13(2)18(20(26)24-8-10-28-11-9-24)30-19(17)23-16(25)12-14-4-6-15(22)7-5-14/h4-7H,3,8-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate?
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate has a molecular weight of 450.94 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate is sourced from PubChem (CID 17062593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).