bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene

C37H40N6O3S2 — CID 158199399

IUPACbicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2c(c1)CC2.c1ccoc1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/C8H8.2C4H5N.2C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS/c1-2-4-8-6-5-7(8)3-1;5*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-4H,5-6H2;2*1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyGASZEKCHVBIDMR-UHFFFAOYSA-N
MW680.90 g/mol
LogP10.35
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene

bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene (PubChem CID 158199399) has the molecular formula C37H40N6O3S2 and a molecular weight of 680.90 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene
PubChem CID158199399
Molecular FormulaC37H40N6O3S2
Molecular Weight680.90 g/mol
Exact Mass680.26
IUPAC Namebicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2c(c1)CC2.c1ccoc1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1
InChIInChI=1S/C8H8.2C4H5N.2C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS/c1-2-4-8-6-5-7(8)3-1;5*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-4H,5-6H2;2*1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyGASZEKCHVBIDMR-UHFFFAOYSA-N
XLogP10.35
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(furan-2-yl)-2-(1H-imidazol-2-yl)-5-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-4-yl]-1,3-oxazole
CID 141107824
2-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-pyridin-2-yl-6-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperazin-2-yl]-1,3-oxazole
CID 141284523
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
CID 157055612
3-ethyl-4-methoxythiophene;3-ethylthiophene;methane;3-methylfuran;1-methylimidazole;4-methyl-1,3-oxazole;4-methyl-1,3-thiazole;3-methylthiophene;1H-pyrrole;thiophene
CID 157157462
octakis(2,2-dimethylpropane);furan;1H-imidazole;1,3-oxazole;pyridine;bis(1H-pyrrole);thiophene
CID 157493225
2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methylselenophene;3-methylselenophene;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157556841
azepane;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
CID 157938964
ethane;2-methylfuran;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;bis(2-methyl-1H-pyrrole);2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 158199734
ethane;2-methylfuran;3-methylfuran;1-methylimidazole;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpyrrole;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;toluene
CID 158475356
benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene
CID 158514776
azete;1H-azirine;2,3-dimethyloxirene;2,3-dimethylthiirene;ethane;furan;1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;toluene
CID 158910266
3-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1,3-oxazole;3-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 158921064

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene (CID 158199399) is bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene is c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2c(c1)CC2.c1ccoc1.c1ccoc1.c1ccsc1.c1cocn1.c1cscn1.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene?
The InChIKey is GASZEKCHVBIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.2C4H5N.2C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS/c1-2-4-8-6-5-7(8)3-1;5*1-2-4-5-3-1;3*1-2-5-3-4-1/h1-4H,5-6H2;2*1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene?
bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene has a molecular weight of 680.90 g/mol, XLogP of 10.35, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-triene;furan;1H-imidazole;1,3-oxazole;bis(1H-pyrrole);1,3-thiazole;thiophene is sourced from PubChem (CID 158199399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).