methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate

C19H21NO5S2 — CID 7806398

IUPACmethyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H21NO5S2/c1-11-12(2)27-17(16(11)19(23)24-4)20-15(21)10-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyPTSJZRIKHWHULK-CYBMUJFWSA-N
MW407.51 g/mol
LogP3.81
Rot. Bonds7

About methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 7806398) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID7806398
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H21NO5S2/c1-11-12(2)27-17(16(11)19(23)24-4)20-15(21)10-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m1/s1
InChIKeyPTSJZRIKHWHULK-CYBMUJFWSA-N
XLogP3.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 55326662
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
methyl 2-[[2-[2-(2-fluorophenyl)sulfanylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7676168
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
methyl 4,5-dimethyl-2-[[2-(4-methylpentanoyloxy)acetyl]amino]thiophene-3-carboxylate
CID 40577182
ethyl 3-methyl-5-[[2-(2-phenylsulfanylpropanoyloxy)acetyl]amino]thiophene-2-carboxylate
CID 55467782
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648180
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806408
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 7806398) is methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@@H](C)Sc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is PTSJZRIKHWHULK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-11-12(2)27-17(16(11)19(23)24-4)20-15(21)10-25-18(22)13(3)26-14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m1/s1.
What are the key properties of methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[(2R)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).