methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate

C26H25ClN2O4S — CID 26278096

IUPACmethyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C26H25ClN2O4S/c1-33-24(31)19-11-18(12-22(14-19)29-23(30)13-17-7-10-34-16-17)15-28-25(32)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-7,10-12,14,16H,2,8-9,13,15H2,1H3,(H,28,32)(H,29,30)
InChIKeyAMIRYHHSROULPS-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.11
Rot. Bonds8

About methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate

methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate (PubChem CID 26278096) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
PubChem CID26278096
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Namemethyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C26H25ClN2O4S/c1-33-24(31)19-11-18(12-22(14-19)29-23(30)13-17-7-10-34-16-17)15-28-25(32)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-7,10-12,14,16H,2,8-9,13,15H2,1H3,(H,28,32)(H,29,30)
InChIKeyAMIRYHHSROULPS-UHFFFAOYSA-N
XLogP5.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate with MolForge

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Related Compounds

methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 118760392
methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
CID 26356358
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
methyl 3-[[(2,3-dimethyl-1H-indole-7-carbonyl)amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 26351594
1-(4-chlorophenyl)-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 121165751
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 91269171
dimethyl 5-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 4810799
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
methyl 2-[[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoyl]amino]acetate
CID 60606151
methyl 4-[[[2-[1-(4-chlorophenyl)cyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8589552
4-chloro-N-[4-[1-(2-methoxyethylcarbamoyl)cyclobutyl]phenyl]benzamide
CID 46384111
1-(4-chlorophenyl)-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]cyclobutane-1-carboxamide
CID 60536152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate (CID 26278096) is methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate is COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)Cc2ccsc2)c1.
What is the InChIKey of methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The InChIKey is AMIRYHHSROULPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-33-24(31)19-11-18(12-22(14-19)29-23(30)13-17-7-10-34-16-17)15-28-25(32)26(8-2-9-26)20-3-5-21(27)6-4-20/h3-7,10-12,14,16H,2,8-9,13,15H2,1H3,(H,28,32)(H,29,30).
What are the key properties of methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate has a molecular weight of 497.02 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]methyl]-5-[(2-thiophen-3-ylacetyl)amino]benzoate is sourced from PubChem (CID 26278096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).