N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C14H14N4O3S — CID 18095354

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NCCSCc2ccco2)nc2ccccn12
InChIInChI=1S/C14H14N4O3S/c19-18(20)14-13(16-12-5-1-2-7-17(12)14)15-6-9-22-10-11-4-3-8-21-11/h1-5,7-8,15H,6,9-10H2
InChIKeyPGTYRGSBMMYCQV-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 18095354) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID18095354
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NCCSCc2ccco2)nc2ccccn12
InChIInChI=1S/C14H14N4O3S/c19-18(20)14-13(16-12-5-1-2-7-17(12)14)15-6-9-22-10-11-4-3-8-21-11/h1-5,7-8,15H,6,9-10H2
InChIKeyPGTYRGSBMMYCQV-UHFFFAOYSA-N
XLogP3.18
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 18095354) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is O=[N+]([O-])c1c(NCCSCc2ccco2)nc2ccccn12.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is PGTYRGSBMMYCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c19-18(20)14-13(16-12-5-1-2-7-17(12)14)15-6-9-22-10-11-4-3-8-21-11/h1-5,7-8,15H,6,9-10H2.
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 318.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 18095354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).