methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate

C15H13Cl3N2O3S — CID 1100414

IUPACmethyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl3N2O3S/c1-23-13(22)9-5-2-3-6-10(9)19-14(15(16,17)18)20-12(21)11-7-4-8-24-11/h2-8,14,19H,1H3,(H,20,21)/t14-/m1/s1
InChIKeyMMAWQGNRWQFDIZ-CQSZACIVSA-N
MW407.71 g/mol
LogP4.07
Rot. Bonds5

About methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate

methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate (PubChem CID 1100414) has the molecular formula C15H13Cl3N2O3S and a molecular weight of 407.71 g/mol. Its IUPAC name is methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
PubChem CID1100414
Molecular FormulaC15H13Cl3N2O3S
Molecular Weight407.71 g/mol
Exact Mass405.97
IUPAC Namemethyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N[C@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl3N2O3S/c1-23-13(22)9-5-2-3-6-10(9)19-14(15(16,17)18)20-12(21)11-7-4-8-24-11/h2-8,14,19H,1H3,(H,20,21)/t14-/m1/s1
InChIKeyMMAWQGNRWQFDIZ-CQSZACIVSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(2S)-2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
CID 2237012
N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522
N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
CID 3788652
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
methyl 2-[[2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)benzoyl]amino]benzoate
CID 158047628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate (CID 1100414) is methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate is COC(=O)c1ccccc1N[C@H](NC(=O)c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate?
The InChIKey is MMAWQGNRWQFDIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13Cl3N2O3S/c1-23-13(22)9-5-2-3-6-10(9)19-14(15(16,17)18)20-12(21)11-7-4-8-24-11/h2-8,14,19H,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate?
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate has a molecular weight of 407.71 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate is sourced from PubChem (CID 1100414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).