methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate

C19H16N2O3S — CID 91630601

IUPACmethyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-11-13-9-16(12-20-10-13)17-3-2-8-25-17/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyKYBXZKYFWDTKNI-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate

methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate (PubChem CID 91630601) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
PubChem CID91630601
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-11-13-9-16(12-20-10-13)17-3-2-8-25-17/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyKYBXZKYFWDTKNI-UHFFFAOYSA-N
XLogP3.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate (CID 91630601) is methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1.
What is the InChIKey of methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
The InChIKey is KYBXZKYFWDTKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)15-6-4-14(5-7-15)18(22)21-11-13-9-16(12-20-10-13)17-3-2-8-25-17/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate?
methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-thiophen-2-yl-3-pyridinyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 91630601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).