methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C21H23N3O4S — CID 53317339

IUPACmethyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-13-29-20(19(15)21(26)27-2)23-18(25)12-16-4-6-17(7-5-16)28-11-3-9-24-10-8-22-14-24/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,23,25)
InChIKeyDIUBLEYZTHWMDJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.69
Rot. Bonds9

About methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate

methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 53317339) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID53317339
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-13-29-20(19(15)21(26)27-2)23-18(25)12-16-4-6-17(7-5-16)28-11-3-9-24-10-8-22-14-24/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,23,25)
InChIKeyDIUBLEYZTHWMDJ-UHFFFAOYSA-N
XLogP3.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 53317339) is methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DIUBLEYZTHWMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-13-29-20(19(15)21(26)27-2)23-18(25)12-16-4-6-17(7-5-16)28-11-3-9-24-10-8-22-14-24/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(3-imidazol-1-ylpropoxy)phenyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 53317339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).