methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate

C19H23F3N4O4S — CID 51852293

IUPACmethyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C
InChIInChI=1S/C19H23F3N4O4S/c1-9(8-26-10(2)6-13(25-26)19(20,21)22)7-23-15(27)16(28)24-17-14(18(29)30-5)11(3)12(4)31-17/h6,9H,7-8H2,1-5H3,(H,23,27)(H,24,28)/t9-/m0/s1
InChIKeyXKMGOQMMDUPVGK-VIFPVBQESA-N
MW460.48 g/mol
LogP3.07
Rot. Bonds6

About methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate (PubChem CID 51852293) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate
PubChem CID51852293
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C
InChIInChI=1S/C19H23F3N4O4S/c1-9(8-26-10(2)6-13(25-26)19(20,21)22)7-23-15(27)16(28)24-17-14(18(29)30-5)11(3)12(4)31-17/h6,9H,7-8H2,1-5H3,(H,23,27)(H,24,28)/t9-/m0/s1
InChIKeyXKMGOQMMDUPVGK-VIFPVBQESA-N
XLogP3.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate (CID 51852293) is methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)NC[C@H](C)Cn2nc(C(F)(F)F)cc2C)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate?
The InChIKey is XKMGOQMMDUPVGK-VIFPVBQESA-N. The full InChI is InChI=1S/C19H23F3N4O4S/c1-9(8-26-10(2)6-13(25-26)19(20,21)22)7-23-15(27)16(28)24-17-14(18(29)30-5)11(3)12(4)31-17/h6,9H,7-8H2,1-5H3,(H,23,27)(H,24,28)/t9-/m0/s1.
What are the key properties of methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[[(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]amino]-2-oxoacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 51852293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).