N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide

C18H14N2O2S — CID 163665676

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)C1=CC2C=CC(=C1)O2
InChIInChI=1S/C18H14N2O2S/c19-15-6-3-11(17-2-1-7-23-17)10-16(15)20-18(21)12-8-13-4-5-14(9-12)22-13/h1-10,13H,19H2,(H,20,21)
InChIKeyIYFMVUOGKFOPGQ-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.71
Rot. Bonds3

About N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide (PubChem CID 163665676) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide
PubChem CID163665676
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)C1=CC2C=CC(=C1)O2
InChIInChI=1S/C18H14N2O2S/c19-15-6-3-11(17-2-1-7-23-17)10-16(15)20-18(21)12-8-13-4-5-14(9-12)22-13/h1-10,13H,19H2,(H,20,21)
InChIKeyIYFMVUOGKFOPGQ-UHFFFAOYSA-N
XLogP3.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide (CID 163665676) is N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)C1=CC2C=CC(=C1)O2.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide?
The InChIKey is IYFMVUOGKFOPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c19-15-6-3-11(17-2-1-7-23-17)10-16(15)20-18(21)12-8-13-4-5-14(9-12)22-13/h1-10,13H,19H2,(H,20,21).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octa-1,3,6-triene-3-carboxamide is sourced from PubChem (CID 163665676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).