4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C19H26N2O6S — CID 30034814

IUPAC4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2CCO[C@@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H26N2O6S/c1-5-8-27-19(24)16-13(4)15(18(23)25-6-2)17(28-16)20-14(22)11-21-7-9-26-12(3)10-21/h5,12H,1,6-11H2,2-4H3,(H,20,22)/t12-/m0/s1
InChIKeyJIXIDEBBJPPUSR-LBPRGKRZSA-N
MW410.49 g/mol
LogP2.24
Rot. Bonds8

About 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 30034814) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID30034814
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CN2CCO[C@@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H26N2O6S/c1-5-8-27-19(24)16-13(4)15(18(23)25-6-2)17(28-16)20-14(22)11-21-7-9-26-12(3)10-21/h5,12H,1,6-11H2,2-4H3,(H,20,22)/t12-/m0/s1
InChIKeyJIXIDEBBJPPUSR-LBPRGKRZSA-N
XLogP2.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.24
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 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8014481
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 37468971
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-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
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 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
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 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
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

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CN2CCO[C@@H](C)C2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is JIXIDEBBJPPUSR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-5-8-27-19(24)16-13(4)15(18(23)25-6-2)17(28-16)20-14(22)11-21-7-9-26-12(3)10-21/h5,12H,1,6-11H2,2-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.24, 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 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 30034814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).