ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C22H27BrN2O4S — CID 2928777

IUPACethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CC(C)OC(C)C2)sc(Br)c1-c1ccc(C)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-5-28-22(27)19-18(16-8-6-13(2)7-9-16)20(23)30-21(19)24-17(26)12-25-10-14(3)29-15(4)11-25/h6-9,14-15H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyRZKYKJVYUKMBRE-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.71
Rot. Bonds6

About ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2928777) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2928777
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Nameethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CC(C)OC(C)C2)sc(Br)c1-c1ccc(C)cc1
InChIInChI=1S/C22H27BrN2O4S/c1-5-28-22(27)19-18(16-8-6-13(2)7-9-16)20(23)30-21(19)24-17(26)12-25-10-14(3)29-15(4)11-25/h6-9,14-15H,5,10-12H2,1-4H3,(H,24,26)
InChIKeyRZKYKJVYUKMBRE-UHFFFAOYSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8014481
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
ethyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228644
ethyl 2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1228643
methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 28985089
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
ethyl 2-[[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 51109311
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 42415918
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2449414
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4076650
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2928777) is ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CC(C)OC(C)C2)sc(Br)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is RZKYKJVYUKMBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c1-5-28-22(27)19-18(16-8-6-13(2)7-9-16)20(23)30-21(19)24-17(26)12-25-10-14(3)29-15(4)11-25/h6-9,14-15H,5,10-12H2,1-4H3,(H,24,26).
What are the key properties of ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 495.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2928777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).