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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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).