Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene

C₁₃₂H₂₄₂N₁₄O₄S₃ — CID 158645114

About Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene

Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158645114) has the molecular formula C₁₃₂H₂₄₂N₁₄O₄S₃ and a molecular weight of 2185.68 g/mol. Its IUPAC name is benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
• PubChem CID: 158645114
• Molecular Formula: C₁₃₂H₂₄₂N₁₄O₄S₃
• Molecular Weight: 2185.68 g/mol
• Exact Mass: 2183.83
• IUPAC Name: benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)OCO2.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cscn1
• InChI: InChI=1S/C8H7N.C8H8O2.C8H6O.C8H6S.C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NS.28C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-6-2-3-7-8(4-6)10-5-9-7;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;28*1-2/h1-6,9H;2-4H,5H2,1H3;2*1-6H;1-6H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H;28*1-2H3
• InChIKey: IAWCRGPLHLZNEA-UHFFFAOYSA-N
• XLogP: 48.16
• TPSA: 236.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.68
LogP ≤ 5	48.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene?

The IUPAC name of Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene (CID 158645114) is benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene.

What is the SMILES notation for Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene?

The canonical SMILES for Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)OCO2.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cscn1.

What is the InChIKey of Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene?

The InChIKey is IAWCRGPLHLZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H8O2.C8H6O.C8H6S.C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H4N2.C3H3NS.28C2H6/c1-2-4-8-7(3-1)5-6-9-8;1-6-2-3-7-8(4-6)10-5-9-7;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;28*1-2/h1-6,9H;2-4H,5H2,1H3;2*1-6H;1-6H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H,(H,4,5);1-3H;28*1-2H3.

What are the key properties of Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene?

Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 2185.68 g/mol, XLogP of 48.16, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-imidazole;1H-indole;5-methyl-1,3-benzodioxole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158645114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158645114 — identifiers, structure, computed properties (public domain)

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