methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate

C26H22N2O3S — CID 10456034

IUPACmethyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C26H22N2O3S/c1-31-26(30)21-8-3-2-7-20(21)19-14-12-18(13-15-19)17-27-22-9-4-5-10-23(22)28-25(29)24-11-6-16-32-24/h2-16,27H,17H2,1H3,(H,28,29)
InChIKeyIJJVWQFISRIWEB-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.07
Rot. Bonds7

About methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate

methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate (PubChem CID 10456034) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate
PubChem CID10456034
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Namemethyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNc2ccccc2NC(=O)c2cccs2)cc1
InChIInChI=1S/C26H22N2O3S/c1-31-26(30)21-8-3-2-7-20(21)19-14-12-18(13-15-19)17-27-22-9-4-5-10-23(22)28-25(29)24-11-6-16-32-24/h2-16,27H,17H2,1H3,(H,28,29)
InChIKeyIJJVWQFISRIWEB-UHFFFAOYSA-N
XLogP6.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
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[2-(methylcarbamoylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)benzoate
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methyl 2-[[2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)benzoyl]amino]benzoate
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[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)benzoate
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4-[(2-methoxycarbonylanilino)methyl]benzoic acid
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methyl 2-[4-[(2S)-2-bromo-2-[4-(2-methoxycarbonylphenyl)phenyl]ethyl]phenyl]benzoate
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CID 10456579

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate (CID 10456034) is methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNc2ccccc2NC(=O)c2cccs2)cc1.
What is the InChIKey of methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate?
The InChIKey is IJJVWQFISRIWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-31-26(30)21-8-3-2-7-20(21)19-14-12-18(13-15-19)17-27-22-9-4-5-10-23(22)28-25(29)24-11-6-16-32-24/h2-16,27H,17H2,1H3,(H,28,29).
What are the key properties of methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate?
methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate has a molecular weight of 442.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(thiophene-2-carbonylamino)anilino]methyl]phenyl]benzoate is sourced from PubChem (CID 10456034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).