1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol

C16H13N5O3S — CID 133419863

IUPAC1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol
SMILESO=[N+]([O-])c1cnc2ccc(NCC(O)c3cc4ccccc4s3)nn12
InChIInChI=1S/C16H13N5O3S/c22-11(13-7-10-3-1-2-4-12(10)25-13)8-17-14-5-6-15-18-9-16(21(23)24)20(15)19-14/h1-7,9,11,22H,8H2,(H,17,19)
InChIKeyZYFCONMJYPJKHP-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.00
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol

1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol (PubChem CID 133419863) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol
PubChem CID133419863
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol
SMILESO=[N+]([O-])c1cnc2ccc(NCC(O)c3cc4ccccc4s3)nn12
InChIInChI=1S/C16H13N5O3S/c22-11(13-7-10-3-1-2-4-12(10)25-13)8-17-14-5-6-15-18-9-16(21(23)24)20(15)19-14/h1-7,9,11,22H,8H2,(H,17,19)
InChIKeyZYFCONMJYPJKHP-UHFFFAOYSA-N
XLogP3.00
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
CID 133419413
N-[2-(1H-indol-2-yl)ethyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133421457
N-[(2-methoxynaphthalen-1-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 99703474
3-nitro-N-[(1-phenylcyclopentyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133434229
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133418579
1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol
CID 133419861
3-nitro-N-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420120
N-(2-imidazol-1-ylethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 75522198
N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419178
N-[(2-methoxy-4-methylphenyl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419819
(1S)-2-[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-1-phenylethanol
CID 71014853
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol (CID 133419863) is 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol is O=[N+]([O-])c1cnc2ccc(NCC(O)c3cc4ccccc4s3)nn12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol?
The InChIKey is ZYFCONMJYPJKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c22-11(13-7-10-3-1-2-4-12(10)25-13)8-17-14-5-6-15-18-9-16(21(23)24)20(15)19-14/h1-7,9,11,22H,8H2,(H,17,19).
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol?
1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol has a molecular weight of 355.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol is sourced from PubChem (CID 133419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).