4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene

C76H98N10O3S4 — CID 158460480

About 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene

4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene (PubChem CID 158460480) has the molecular formula C76H98N10O3S4 and a molecular weight of 1327.95 g/mol. Its IUPAC name is 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene.

Molecular Properties

• Compound Name: 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
• PubChem CID: 158460480
• Molecular Formula: C76H98N10O3S4
• Molecular Weight: 1327.95 g/mol
• Exact Mass: 1326.67
• IUPAC Name: 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
• SMILES: CCCCc1coc(C)c1.Cc1cc[nH]c1.Cc1ccc[nH]1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1ccsc1C.Cc1cnccn1.Cc1ncc[nH]1.Cc1nccs1
• InChI: InChI=1S/C9H14O.3C6H7N.C6H8S.C5H6N2.2C5H7N.2C5H6O.2C5H6S.C4H6N2.C4H5NS/c1-3-4-5-9-6-8(2)10-7-9;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-4-7-6(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;2*1-4-5-2-3-6-4/h6-7H,3-5H2,1-2H3;3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*2-4,6H,1H3;4*2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3
• InChIKey: HFCJRIVFDRJLJH-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 177.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.95
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene?

The IUPAC name of 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene (CID 158460480) is 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene.

What is the SMILES notation for 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene?

The canonical SMILES for 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene is CCCCc1coc(C)c1.Cc1cc[nH]c1.Cc1ccc[nH]1.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1ccsc1C.Cc1cnccn1.Cc1ncc[nH]1.Cc1nccs1.

What is the InChIKey of 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene?

The InChIKey is HFCJRIVFDRJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.3C6H7N.C6H8S.C5H6N2.2C5H7N.2C5H6O.2C5H6S.C4H6N2.C4H5NS/c1-3-4-5-9-6-8(2)10-7-9;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-4-7-6(5)2;1-5-4-6-2-3-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;2*1-4-5-2-3-6-4/h6-7H,3-5H2,1-2H3;3*2-5H,1H3;3-4H,1-2H3;2-4H,1H3;2*2-4,6H,1H3;4*2-4H,1H3;2-3H,1H3,(H,5,6);2-3H,1H3.

What are the key properties of 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene?

4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene has a molecular weight of 1327.95 g/mol, XLogP of 22.36, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-methylfuran;2,3-dimethylthiophene;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1H-pyrrole;3-methyl-1H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene is sourced from PubChem (CID 158460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).