N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

C13H13N5O2S — CID 133419438

IUPACN-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCCc1ccsc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C13H13N5O2S/c1-2-9-5-6-21-10(9)7-14-11-3-4-12-15-8-13(18(19)20)17(12)16-11/h3-6,8H,2,7H2,1H3,(H,14,16)
InChIKeySEDUKTXGRVJMAD-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419438) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419438
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESCCc1ccsc1CNc1ccc2ncc([N+](=O)[O-])n2n1
InChIInChI=1S/C13H13N5O2S/c1-2-9-5-6-21-10(9)7-14-11-3-4-12-15-8-13(18(19)20)17(12)16-11/h3-6,8H,2,7H2,1H3,(H,14,16)
InChIKeySEDUKTXGRVJMAD-UHFFFAOYSA-N
XLogP2.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419438) is N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is CCc1ccsc1CNc1ccc2ncc([N+](=O)[O-])n2n1.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is SEDUKTXGRVJMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-9-5-6-21-10(9)7-14-11-3-4-12-15-8-13(18(19)20)17(12)16-11/h3-6,8H,2,7H2,1H3,(H,14,16).
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 303.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).