3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one

C12H9N3OS2 — CID 86278760

IUPAC3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one
SMILESCn1cccc1-c1nsnc(-c2cccs2)c1=O
InChIInChI=1S/C12H9N3OS2/c1-15-6-2-4-8(15)10-12(16)11(14-18-13-10)9-5-3-7-17-9/h2-7H,1H3
InChIKeyIGGMKFXEKCZSCQ-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.63
Rot. Bonds2

About 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one

3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one (PubChem CID 86278760) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one
PubChem CID86278760
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one
SMILESCn1cccc1-c1nsnc(-c2cccs2)c1=O
InChIInChI=1S/C12H9N3OS2/c1-15-6-2-4-8(15)10-12(16)11(14-18-13-10)9-5-3-7-17-9/h2-7H,1H3
InChIKeyIGGMKFXEKCZSCQ-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-5-(1-methylpyrrol-2-yl)-3-thiophen-2-yl-1,2,4-triazine
CID 6404958
2-chloro-4-(1-methylpyrrol-2-yl)-6-thiophen-2-ylpyrimidine
CID 14877344
4-thiophen-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 11367830
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388
4,9-dimethyl-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 164741343
1-methyl-2-[5-(1-methylpyrrol-2-yl)thiophen-2-yl]pyrrole
CID 4645094
3-thiophen-2-ylthieno[2,3-e]oxazin-4-one
CID 132919308
9-methyl-4-oxo-2-thiophen-2-ylpyrido[1,2-a]pyrimidine-3-carbonitrile
CID 132511398
6,7-dimethyl-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 50992957
4-(4-bromophenyl)-1-methyl-3-thiophen-2-ylpyrazol-5-amine
CID 43336416
N-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 861899
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one (CID 86278760) is 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one is Cn1cccc1-c1nsnc(-c2cccs2)c1=O.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one?
The InChIKey is IGGMKFXEKCZSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c1-15-6-2-4-8(15)10-12(16)11(14-18-13-10)9-5-3-7-17-9/h2-7H,1H3.
What are the key properties of 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one?
3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one has a molecular weight of 275.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 86278760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).