N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide

C13H14N2O3S — CID 4827667

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H14N2O3S/c16-12-4-3-10(8-15-12)13(17)14-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,14,17)(H,15,16)
InChIKeyCQUFXWCCYGQNOV-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.63
Rot. Bonds6

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 4827667) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID4827667
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCCSCc1ccco1)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H14N2O3S/c16-12-4-3-10(8-15-12)13(17)14-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,14,17)(H,15,16)
InChIKeyCQUFXWCCYGQNOV-UHFFFAOYSA-N
XLogP1.63
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide (CID 4827667) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide is O=C(NCCSCc1ccco1)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is CQUFXWCCYGQNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-12-4-3-10(8-15-12)13(17)14-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,14,17)(H,15,16).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4827667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).