methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate

C21H22N2O3S2 — CID 9050682

IUPACmethyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN[C@H](c2ccccc2)c2cccs2)sc(C)c1C
InChIInChI=1S/C21H22N2O3S2/c1-13-14(2)28-20(18(13)21(25)26-3)23-17(24)12-22-19(16-10-7-11-27-16)15-8-5-4-6-9-15/h4-11,19,22H,12H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyVXZNVTXZBIFYIJ-LJQANCHMSA-N
MW414.55 g/mol
LogP4.53
Rot. Bonds7

About methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 9050682) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID9050682
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN[C@H](c2ccccc2)c2cccs2)sc(C)c1C
InChIInChI=1S/C21H22N2O3S2/c1-13-14(2)28-20(18(13)21(25)26-3)23-17(24)12-22-19(16-10-7-11-27-16)15-8-5-4-6-9-15/h4-11,19,22H,12H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyVXZNVTXZBIFYIJ-LJQANCHMSA-N
XLogP4.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9050475
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
CID 9050488
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-propylacetamide
CID 8862800
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051553
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102
N-methyl-3-[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]benzamide
CID 8866090
N-[(2S)-4-phenylbutan-2-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8862203
N-[(2R)-4-phenylbutan-2-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8862218
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate (CID 9050682) is methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN[C@H](c2ccccc2)c2cccs2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is VXZNVTXZBIFYIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13-14(2)28-20(18(13)21(25)26-3)23-17(24)12-22-19(16-10-7-11-27-16)15-8-5-4-6-9-15/h4-11,19,22H,12H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 9050682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).