methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate

C17H14N2O2S — CID 46229930

IUPACmethyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-4-2-11(3-5-12)15-8-14(9-19-16(15)18)13-6-7-22-10-13/h2-10H,1H3,(H2,18,19)
InChIKeyQQNWABPZSJPNPP-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.85
Rot. Bonds3

About methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate

methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate (PubChem CID 46229930) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate
PubChem CID46229930
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Namemethyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1
InChIInChI=1S/C17H14N2O2S/c1-21-17(20)12-4-2-11(3-5-12)15-8-14(9-19-16(15)18)13-6-7-22-10-13/h2-10H,1H3,(H2,18,19)
InChIKeyQQNWABPZSJPNPP-UHFFFAOYSA-N
XLogP3.85
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate?
The IUPAC name of methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate (CID 46229930) is methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate?
The canonical SMILES for methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate is COC(=O)c1ccc(-c2cc(-c3ccsc3)cnc2N)cc1.
What is the InChIKey of methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate?
The InChIKey is QQNWABPZSJPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-21-17(20)12-4-2-11(3-5-12)15-8-14(9-19-16(15)18)13-6-7-22-10-13/h2-10H,1H3,(H2,18,19).
What are the key properties of methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate?
methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate has a molecular weight of 310.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5-thiophen-3-yl-3-pyridinyl)benzoate is sourced from PubChem (CID 46229930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).