methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

C22H25N3O5S — CID 3211183

IUPACmethyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C22H25N3O5S/c1-30-22(29)15-6-4-9-17(12-15)25(14-19(26)24-16-7-2-3-8-16)20(27)13-23-21(28)18-10-5-11-31-18/h4-6,9-12,16H,2-3,7-8,13-14H2,1H3,(H,23,28)(H,24,26)
InChIKeyNEIKIJGMGJDHCW-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.36
Rot. Bonds8

About methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate

methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (PubChem CID 3211183) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
PubChem CID3211183
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namemethyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C22H25N3O5S/c1-30-22(29)15-6-4-9-17(12-15)25(14-19(26)24-16-7-2-3-8-16)20(27)13-23-21(28)18-10-5-11-31-18/h4-6,9-12,16H,2-3,7-8,13-14H2,1H3,(H,23,28)(H,24,26)
InChIKeyNEIKIJGMGJDHCW-UHFFFAOYSA-N
XLogP2.36
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate (CID 3211183) is methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2cccs2)c1.
What is the InChIKey of methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
The InChIKey is NEIKIJGMGJDHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-30-22(29)15-6-4-9-17(12-15)25(14-19(26)24-16-7-2-3-8-16)20(27)13-23-21(28)18-10-5-11-31-18/h4-6,9-12,16H,2-3,7-8,13-14H2,1H3,(H,23,28)(H,24,26).
What are the key properties of methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate?
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate has a molecular weight of 443.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]-[2-(thiophene-2-carbonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 3211183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).