ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C21H29N3O4S — CID 29464796

IUPACethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1CCO[C@@H](C)C1
InChIInChI=1S/C21H29N3O4S/c1-5-27-21(26)19-15(3)16(4)24(12-17-7-6-10-29-17)20(19)22-18(25)13-23-8-9-28-14(2)11-23/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyZWEIWNLIRWXFHS-AWEZNQCLSA-N
MW419.55 g/mol
LogP3.05
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 29464796) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID29464796
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1CCO[C@@H](C)C1
InChIInChI=1S/C21H29N3O4S/c1-5-27-21(26)19-15(3)16(4)24(12-17-7-6-10-29-17)20(19)22-18(25)13-23-8-9-28-14(2)11-23/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyZWEIWNLIRWXFHS-AWEZNQCLSA-N
XLogP3.05
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 4842993
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 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxamide
CID 30238407
2-(2-methylmorpholin-4-yl)-N-(2-methylphenyl)acetamide
CID 51295683
N-(3-cyanothiophen-2-yl)-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 33112194
N-(2,5-dimethylphenyl)-2-(2-methylmorpholin-4-yl)acetamide
CID 51291532
methyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]morpholine-2-carboxylate
CID 78925845
2-(2-methylmorpholin-4-yl)-N-(2-phenoxyphenyl)acetamide
CID 46677615
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
2-(2-methylmorpholin-4-yl)-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 60507844

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 29464796) is ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)CN1CCO[C@@H](C)C1.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is ZWEIWNLIRWXFHS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-5-27-21(26)19-15(3)16(4)24(12-17-7-6-10-29-17)20(19)22-18(25)13-23-8-9-28-14(2)11-23/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 29464796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).