cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene

C44H48N12O2S2 — CID 158764400

About cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene

cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158764400) has the molecular formula C44H48N12O2S2 and a molecular weight of 841.08 g/mol. Its IUPAC name is cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene
• PubChem CID: 158764400
• Molecular Formula: C44H48N12O2S2
• Molecular Weight: 841.08 g/mol
• Exact Mass: 840.35
• IUPAC Name: cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene
• SMILES: C1=CCC=C1.C1=CCN=C1.Cn1cccn1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cscn1
• InChI: InChI=1S/C5H5N.C5H6.C4H6N2.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-6-4-2-3-5-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1/h1-5H;1-4H,5H2;2-4H,1H3;3*1-4H;1-3H,4H2;2*1-4H;2*1-3H
• InChIKey: IPBOYQRHFWPCKR-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 172.47 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.08
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene?

The IUPAC name of cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene (CID 158764400) is cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene.

What is the SMILES notation for cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene?

The canonical SMILES for cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene is C1=CCC=C1.C1=CCN=C1.Cn1cccn1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cscn1.

What is the InChIKey of cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene?

The InChIKey is IPBOYQRHFWPCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C5H6.C4H6N2.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-6-4-2-3-5-6;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1/h1-5H;1-4H,5H2;2-4H,1H3;3*1-4H;1-3H,4H2;2*1-4H;2*1-3H.

What are the key properties of cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene?

cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 841.08 g/mol, XLogP of 9.91, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;furan;1-methylpyrazole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158764400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).