4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H28N2O6S — CID 8014481

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O6S/c1-6-8-27-20(25)17-14(5)16(19(24)26-7-2)18(29-17)21-15(23)11-22-9-12(3)28-13(4)10-22/h6,12-13H,1,7-11H2,2-5H3,(H,21,23)/t12-,13-/m1/s1
InChIKeyIWDKLHCFRLHTOH-CHWSQXEVSA-N
MW424.52 g/mol
LogP2.62
Rot. Bonds8

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 8014481) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID8014481
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O6S/c1-6-8-27-20(25)17-14(5)16(19(24)26-7-2)18(29-17)21-15(23)11-22-9-12(3)28-13(4)10-22/h6,12-13H,1,7-11H2,2-5H3,(H,21,23)/t12-,13-/m1/s1
InChIKeyIWDKLHCFRLHTOH-CHWSQXEVSA-N
XLogP2.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 30034814
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 37468971
methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
ethyl 5-bromo-2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2928777
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 7858682
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903274
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903276
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 4852240
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IWDKLHCFRLHTOH-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-6-8-27-20(25)17-14(5)16(19(24)26-7-2)18(29-17)21-15(23)11-22-9-12(3)28-13(4)10-22/h6,12-13H,1,7-11H2,2-5H3,(H,21,23)/t12-,13-/m1/s1.
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 8014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).