2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine

C18H15N3S3 — CID 16858323

IUPAC2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCCc3ccccc3)nnc(-c3cccs3)c2s1
InChIInChI=1S/C18H15N3S3/c1-12-19-16-17(24-12)15(14-8-5-10-22-14)20-21-18(16)23-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11H2,1H3
InChIKeyCVBVBSGYIYACDN-UHFFFAOYSA-N
MW369.54 g/mol
LogP5.46
Rot. Bonds5

About 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine

2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858323) has the molecular formula C18H15N3S3 and a molecular weight of 369.54 g/mol. Its IUPAC name is 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858323
Molecular FormulaC18H15N3S3
Molecular Weight369.54 g/mol
Exact Mass369.04
IUPAC Name2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCCc3ccccc3)nnc(-c3cccs3)c2s1
InChIInChI=1S/C18H15N3S3/c1-12-19-16-17(24-12)15(14-8-5-10-22-14)20-21-18(16)23-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11H2,1H3
InChIKeyCVBVBSGYIYACDN-UHFFFAOYSA-N
XLogP5.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858269
N-(2-methylphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858222
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 16858332
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-N-prop-2-enylacetamide
CID 16858320
2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 16858213
1-(2,3-dihydroindol-1-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858218
N-cyclopentyl-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858247
N-(3-methoxyphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858239
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858243
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
2-methyl-7-phenyl-4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858075
4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858150

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine (CID 16858323) is 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine is Cc1nc2c(SCCc3ccccc3)nnc(-c3cccs3)c2s1.
What is the InChIKey of 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is CVBVBSGYIYACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S3/c1-12-19-16-17(24-12)15(14-8-5-10-22-14)20-21-18(16)23-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11H2,1H3.
What are the key properties of 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine?
2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 369.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).