methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate

C34H34N2O5S — CID 69127370

IUPACmethyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(CC2CC2)C(=O)c2cccs2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C34H34N2O5S/c1-40-34(39)30(35-29-11-6-5-10-28(29)32(37)26-8-3-2-4-9-26)22-24-15-17-27(18-16-24)41-20-19-36(23-25-13-14-25)33(38)31-12-7-21-42-31/h2-12,15-18,21,25,30,35H,13-14,19-20,22-23H2,1H3
InChIKeyJENSMGAPVMAEDE-UHFFFAOYSA-N
MW582.72 g/mol
LogP6.11
Rot. Bonds14

About methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69127370) has the molecular formula C34H34N2O5S and a molecular weight of 582.72 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate
PubChem CID69127370
Molecular FormulaC34H34N2O5S
Molecular Weight582.72 g/mol
Exact Mass582.22
IUPAC Namemethyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(CC2CC2)C(=O)c2cccs2)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C34H34N2O5S/c1-40-34(39)30(35-29-11-6-5-10-28(29)32(37)26-8-3-2-4-9-26)22-24-15-17-27(18-16-24)41-20-19-36(23-25-13-14-25)33(38)31-12-7-21-42-31/h2-12,15-18,21,25,30,35H,13-14,19-20,22-23H2,1H3
InChIKeyJENSMGAPVMAEDE-UHFFFAOYSA-N
XLogP6.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzoylanilino)-3-[4-[2-[benzyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoic acid
CID 69127952
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[cyclopropylmethyl-[(E)-3-phenylprop-2-enoyl]amino]propoxy]phenyl]propanoate
CID 69127929
methyl 2-(2-benzoylanilino)-3-[4-[2-(N-(2-thiophen-2-ylacetyl)anilino)ethoxy]phenyl]propanoate
CID 69128402
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3-cyclohexylpropanoyl)amino]ethoxy]phenyl]propanoate
CID 69127393
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
CID 69127596
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclohexyl-(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]propanoate
CID 87706850
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(3,3-dimethylbutanoyl)amino]ethoxy]phenyl]propanoate
CID 69126490
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-chloro-N-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69145255
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(3-cyclohexylpropanoyl)anilino]ethoxy]phenyl]propanoate
CID 69126149
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(N-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino)propoxy]phenyl]propanoate
CID 69126655

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate (CID 69127370) is methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(CC2CC2)C(=O)c2cccs2)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate?
The InChIKey is JENSMGAPVMAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5S/c1-40-34(39)30(35-29-11-6-5-10-28(29)32(37)26-8-3-2-4-9-26)22-24-15-17-27(18-16-24)41-20-19-36(23-25-13-14-25)33(38)31-12-7-21-42-31/h2-12,15-18,21,25,30,35H,13-14,19-20,22-23H2,1H3.
What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate?
methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 582.72 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).