methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

C21H18N2O4S — CID 2237012

IUPACmethyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-27-21(26)15-10-5-6-11-16(15)22-20(25)18(14-8-3-2-4-9-14)23-19(24)17-12-7-13-28-17/h2-13,18H,1H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyNUBTUEGGRBRCAD-SFHVURJKSA-N
MW394.45 g/mol
LogP3.64
Rot. Bonds6

About methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (PubChem CID 2237012) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
PubChem CID2237012
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-27-21(26)15-10-5-6-11-16(15)22-20(25)18(14-8-3-2-4-9-14)23-19(24)17-12-7-13-28-17/h2-13,18H,1H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyNUBTUEGGRBRCAD-SFHVURJKSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
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CID 68817246
N-[(1S)-2-oxo-1-phenyl-2-(1H-pyrazol-5-ylamino)ethyl]thiophene-2-carboxamide
CID 95331365
N-[2-(3-carbamoylanilino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 24653858
N-[2-(3-methylsulfanylanilino)-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 24653835
methyl 2-[(2-fluoro-2-phenylacetyl)amino]benzoate
CID 10493506
N-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4935194
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
methyl 2-(thiophen-2-ylcarbamoylamino)benzoate
CID 3235857
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)benzoate
CID 55538727
methyl 2-[[2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)benzoyl]amino]benzoate
CID 158047628
N-[(1R)-2-[4-fluoro-3-(methanesulfonamido)anilino]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 32954528

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (CID 2237012) is methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@@H](NC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The InChIKey is NUBTUEGGRBRCAD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-21(26)15-10-5-6-11-16(15)22-20(25)18(14-8-3-2-4-9-14)23-19(24)17-12-7-13-28-17/h2-13,18H,1H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate has a molecular weight of 394.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 2237012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).