3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene

C46H57N9OS2 — CID 157330566

IUPAC3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene
SMILESCc1cc[nH]c1.Cc1cccnc1.Cc1cccnc1.Cc1cccs1.Cc1ccoc1.Cc1cnccn1.Cc1cncs1.Cc1ncccn1.Cn1cccc1
InChIInChI=1S/2C6H7N.2C5H6N2.2C5H7N.C5H6O.C5H6S.C4H5NS/c2*1-6-3-2-4-7-5-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4/h2*2-5H,1H3;2*2-4H,1H3;2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3
InChIKeyBFFUHXZUOXQXEF-UHFFFAOYSA-N
MW816.16 g/mol
LogP11.79
Rot. Bonds

About 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene

3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene (PubChem CID 157330566) has the molecular formula C46H57N9OS2 and a molecular weight of 816.16 g/mol. Its IUPAC name is 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene.

Molecular Properties

Compound Name3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene
PubChem CID157330566
Molecular FormulaC46H57N9OS2
Molecular Weight816.16 g/mol
Exact Mass815.41
IUPAC Name3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene
SMILESCc1cc[nH]c1.Cc1cccnc1.Cc1cccnc1.Cc1cccs1.Cc1ccoc1.Cc1cnccn1.Cc1cncs1.Cc1ncccn1.Cn1cccc1
InChIInChI=1S/2C6H7N.2C5H6N2.2C5H7N.C5H6O.C5H6S.C4H5NS/c2*1-6-3-2-4-7-5-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4/h2*2-5H,1H3;2*2-4H,1H3;2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3
InChIKeyBFFUHXZUOXQXEF-UHFFFAOYSA-N
XLogP11.79
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.16
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene with MolForge

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Related Compounds

2-[2-(furan-2-yl)-5-pyridin-2-yl-1-pyrimidin-2-yl-5-(1H-pyrrol-2-yl)-4-thiophen-2-ylpyrazol-3-yl]-1,3-thiazole
CID 140989766
2-[5-(furan-2-yl)-1-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(2H-triazol-4-yl)thiophen-3-yl]pyrimidine
CID 141068317
5-(furan-2-yl)-2-(1H-imidazol-2-yl)-1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-pyridazin-3-yl-1-pyridin-2-yl-1-pyrimidin-2-yl-3-(1,3-thiazol-2-yl)-3H-1,2-thiazole
CID 141114805
1-(furan-2-yl)-1-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-2-pyridazin-3-yl-3-pyridin-2-yl-1-pyrimidin-2-yl-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)thiadiazole
CID 141114814
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766
1-(furan-2-yl)-4-(1H-imidazol-2-yl)-1,2-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 141327986
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
CID 157055612
methane;bis(2-propan-2-ylcyclopenta-1,3-diene);2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-4H-imidazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;bis(4-propan-2-yl-2H-triazole)
CID 157055801
2-phenyl-5-propan-2-ylpyrazine;2-phenyl-3-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;3-phenyl-2-propan-2-yl-1H-pyrrole;2-phenyl-5-propan-2-yl-1,3-thiazole;2-phenyl-4-propan-2-ylthiophene;2-(4-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;3-(4-propan-2-ylphenyl)-1H-pyrrole;2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 157099887
but-2-yne;1,2-dimethyl-4,5-dihydroimidazole;N,N-dimethylethanimidamide;ethanimidamide;bis(N-ethyl-4,5-dihydro-1H-imidazol-2-amine);2-methyl-4,5-dihydro-1,3-oxazole;5-methyl-3,4-dihydro-2H-pyrrole;N'-methylethanimidamide;2-methylfuran;N-methylimidazolidin-2-imine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;1-piperidin-1-ylethanimine;prop-1-yne;1-pyrrolidin-1-ylethanimine;toluene
CID 157127796
benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
ethane;methylcyclohexane;2-methylfuran;5-methyl-1H-imidazole;4-methylmorpholine;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 157171659

Frequently Asked Questions

What is the IUPAC name of 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene?
The IUPAC name of 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene (CID 157330566) is 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene.
What is the SMILES notation for 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene?
The canonical SMILES for 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene is Cc1cc[nH]c1.Cc1cccnc1.Cc1cccnc1.Cc1cccs1.Cc1ccoc1.Cc1cnccn1.Cc1cncs1.Cc1ncccn1.Cn1cccc1.
What is the InChIKey of 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene?
The InChIKey is BFFUHXZUOXQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.2C5H6N2.2C5H7N.C5H6O.C5H6S.C4H5NS/c2*1-6-3-2-4-7-5-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-6-4-2-3-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-4-2-5-3-6-4/h2*2-5H,1H3;2*2-4H,1H3;2-4,6H,1H3;2-5H,1H3;2*2-4H,1H3;2-3H,1H3.
What are the key properties of 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene?
3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene has a molecular weight of 816.16 g/mol, XLogP of 11.79, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylfuran;2-methylpyrazine;bis(3-methylpyridine);2-methylpyrimidine;1-methylpyrrole;3-methyl-1H-pyrrole;5-methyl-1,3-thiazole;2-methylthiophene is sourced from PubChem (CID 157330566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).