methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate

C19H16N2O3S — CID 52950113

IUPACmethyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)18-16(8-11-25-18)21-17(22)12-13-2-4-14(5-3-13)15-6-9-20-10-7-15/h2-11H,12H2,1H3,(H,21,22)
InChIKeyWHORUVUQHFFPNW-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 52950113) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID52950113
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Namemethyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C19H16N2O3S/c1-24-19(23)18-16(8-11-25-18)21-17(22)12-13-2-4-14(5-3-13)15-6-9-20-10-7-15/h2-11H,12H2,1H3,(H,21,22)
InChIKeyWHORUVUQHFFPNW-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate (CID 52950113) is methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is WHORUVUQHFFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-24-19(23)18-16(8-11-25-18)21-17(22)12-13-2-4-14(5-3-13)15-6-9-20-10-7-15/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-pyridin-4-ylphenyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 52950113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).