4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one

C15H16BrN3OS — CID 114437396

IUPAC4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
SMILESC=CCn1ncc(NC2CCCc3sccc32)c(Br)c1=O
InChIInChI=1S/C15H16BrN3OS/c1-2-7-19-15(20)14(16)12(9-17-19)18-11-4-3-5-13-10(11)6-8-21-13/h2,6,8-9,11,18H,1,3-5,7H2
InChIKeyXZVGNZXYDQGAEP-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one

4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one (PubChem CID 114437396) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
PubChem CID114437396
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
SMILESC=CCn1ncc(NC2CCCc3sccc32)c(Br)c1=O
InChIInChI=1S/C15H16BrN3OS/c1-2-7-19-15(20)14(16)12(9-17-19)18-11-4-3-5-13-10(11)6-8-21-13/h2,6,8-9,11,18H,1,3-5,7H2
InChIKeyXZVGNZXYDQGAEP-UHFFFAOYSA-N
XLogP3.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-chloro-2-propyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
CID 114437402
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114435182
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one (CID 114437396) is 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one is C=CCn1ncc(NC2CCCc3sccc32)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one?
The InChIKey is XZVGNZXYDQGAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-2-7-19-15(20)14(16)12(9-17-19)18-11-4-3-5-13-10(11)6-8-21-13/h2,6,8-9,11,18H,1,3-5,7H2.
What are the key properties of 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one?
4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one has a molecular weight of 366.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one is sourced from PubChem (CID 114437396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).