methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

C20H25N2O4S+ — CID 3263627

IUPACmethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C20H24N2O4S/c1-13-10-22(11-14(2)26-13)12-18(23)21-19-16(20(24)25-3)9-17(27-19)15-7-5-4-6-8-15/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)/p+1
InChIKeyWSRGBJCVWKTBIY-UHFFFAOYSA-O
MW389.50 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate

methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 3263627) has the molecular formula C20H25N2O4S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID3263627
Molecular FormulaC20H25N2O4S+
Molecular Weight389.50 g/mol
Exact Mass389.15
IUPAC Namemethyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C20H24N2O4S/c1-13-10-22(11-14(2)26-13)12-18(23)21-19-16(20(24)25-3)9-17(27-19)15-7-5-4-6-8-15/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)/p+1
InChIKeyWSRGBJCVWKTBIY-UHFFFAOYSA-O
XLogP1.83
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

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
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
5-phenyl-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]thiophene-3-carboxamide
CID 3534907
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 8899985
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate (CID 3263627) is methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C[NH+]1CC(C)OC(C)C1.
What is the InChIKey of methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is WSRGBJCVWKTBIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O4S/c1-13-10-22(11-14(2)26-13)12-18(23)21-19-16(20(24)25-3)9-17(27-19)15-7-5-4-6-8-15/h4-9,13-14H,10-12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3263627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).