ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

C16H25N3O4S — CID 8899115

IUPACethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C16H25N3O4S/c1-5-22-16(21)12-11(13(15(20)18-4)24-14(12)17)8-19-6-9(2)23-10(3)7-19/h9-10H,5-8,17H2,1-4H3,(H,18,20)/t9-,10-/m1/s1
InChIKeyHOKZZSWEJGOUAD-NXEZZACHSA-N
MW355.46 g/mol
LogP1.48
Rot. Bonds5

About ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8899115) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8899115
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nameethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1CN1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C16H25N3O4S/c1-5-22-16(21)12-11(13(15(20)18-4)24-14(12)17)8-19-6-9(2)23-10(3)7-19/h9-10H,5-8,17H2,1-4H3,(H,18,20)/t9-,10-/m1/s1
InChIKeyHOKZZSWEJGOUAD-NXEZZACHSA-N
XLogP1.48
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-5-(methylcarbamoyl)-4-[(4-methylpiperidin-1-yl)methyl]thiophene-3-carboxylate
CID 8543423
ethyl 5-amino-4-cyano-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylate
CID 8899129
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053473
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923331
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8899115) is ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1CN1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is HOKZZSWEJGOUAD-NXEZZACHSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-22-16(21)12-11(13(15(20)18-4)24-14(12)17)8-19-6-9(2)23-10(3)7-19/h9-10H,5-8,17H2,1-4H3,(H,18,20)/t9-,10-/m1/s1.
What are the key properties of ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8899115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).