methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate

C21H21N3O3S — CID 59023600

IUPACmethyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(C)c1ccc(-c2ccc(N)cn2)s1
InChIInChI=1S/C21H21N3O3S/c1-13(18-9-10-19(28-18)17-8-7-14(22)12-23-17)11-20(25)24-16-6-4-3-5-15(16)21(26)27-2/h3-10,12-13H,11,22H2,1-2H3,(H,24,25)
InChIKeyNWMWLOAOTHRFHF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.31
Rot. Bonds6

About methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate

methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate (PubChem CID 59023600) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate
PubChem CID59023600
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(C)c1ccc(-c2ccc(N)cn2)s1
InChIInChI=1S/C21H21N3O3S/c1-13(18-9-10-19(28-18)17-8-7-14(22)12-23-17)11-20(25)24-16-6-4-3-5-15(16)21(26)27-2/h3-10,12-13H,11,22H2,1-2H3,(H,24,25)
InChIKeyNWMWLOAOTHRFHF-UHFFFAOYSA-N
XLogP4.31
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate?
The IUPAC name of methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate (CID 59023600) is methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CC(C)c1ccc(-c2ccc(N)cn2)s1.
What is the InChIKey of methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate?
The InChIKey is NWMWLOAOTHRFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(18-9-10-19(28-18)17-8-7-14(22)12-23-17)11-20(25)24-16-6-4-3-5-15(16)21(26)27-2/h3-10,12-13H,11,22H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate?
methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate has a molecular weight of 395.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(5-amino-2-pyridinyl)thiophen-2-yl]butanoylamino]benzoate is sourced from PubChem (CID 59023600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).