(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone

C21H19N3OS — CID 70510356

IUPAC(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2[nH]nc(Cc3ccccc3)c(=S)c2C1
InChIInChI=1S/C21H19N3OS/c25-21(16-9-5-2-6-10-16)24-12-11-18-17(14-24)20(26)19(23-22-18)13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26)
InChIKeySXACJBYQUJGYRZ-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.93
Rot. Bonds3

About (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone

(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone (PubChem CID 70510356) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone
PubChem CID70510356
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2[nH]nc(Cc3ccccc3)c(=S)c2C1
InChIInChI=1S/C21H19N3OS/c25-21(16-9-5-2-6-10-16)24-12-11-18-17(14-24)20(26)19(23-22-18)13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26)
InChIKeySXACJBYQUJGYRZ-UHFFFAOYSA-N
XLogP3.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46994041
(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 47000148
(E)-1-(3-benzyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 31193787
5-benzoyl-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 110875657
N-benzyl-5-(4-methoxybenzoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873475
[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 46994987
furan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 53185455
(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 46987105
(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-thiophen-3-ylmethanone
CID 42513893
(2-ethylpyrimidin-5-yl)-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 72869094
5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 146038986
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(3-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 29170162

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone?
The IUPAC name of (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone (CID 70510356) is (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone.
What is the SMILES notation for (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone?
The canonical SMILES for (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone is O=C(c1ccccc1)N1CCc2[nH]nc(Cc3ccccc3)c(=S)c2C1.
What is the InChIKey of (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone?
The InChIKey is SXACJBYQUJGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c25-21(16-9-5-2-6-10-16)24-12-11-18-17(14-24)20(26)19(23-22-18)13-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,22,26).
What are the key properties of (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone?
(3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone has a molecular weight of 361.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-c]pyridazin-6-yl)-phenylmethanone is sourced from PubChem (CID 70510356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).