2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)

C131H137N5O4S3 — CID 158002901

About 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)

2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole) (PubChem CID 158002901) has the molecular formula C131H137N5O4S3 and a molecular weight of 1941.77 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole).

Molecular Properties

• Compound Name: 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)
• PubChem CID: 158002901
• Molecular Formula: C131H137N5O4S3
• Molecular Weight: 1941.77 g/mol
• Exact Mass: 1939.98
• IUPAC Name: 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)
• SMILES: CC1=Cc2cc(C)ccc2C1.CC1=Cc2cc(C)ccc2C1.CC1=Cc2ccc(C)cc2C1.CC1=Cc2ccc(C)cc2C1.CC1=Nc2cc(C)ccc2C1.CC1=Nc2cc(C)ccc2C1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)cc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)cc2c1.Cc1ccc2sc(C)nc2c1
• InChI: InChI=1S/4C11H12.2C10H11N.2C10H10O.2C10H10S.2C9H9NO.C9H9NS/c4*1-8-3-4-10-6-9(2)7-11(10)5-8;2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9/h2*3-5,7H,6H2,1-2H3;2*3-6H,7H2,1-2H3;2*3-5H,6H2,1-2H3;4*3-6H,1-2H3;3*3-5H,1-2H3
• InChIKey: FDYFSHZZVGJWSU-UHFFFAOYSA-N
• XLogP: 38.04
• TPSA: 115.95 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.77
LogP ≤ 5	38.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)?

The IUPAC name of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole) (CID 158002901) is 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole).

What is the SMILES notation for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)?

The canonical SMILES for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole) is CC1=Cc2cc(C)ccc2C1.CC1=Cc2cc(C)ccc2C1.CC1=Cc2ccc(C)cc2C1.CC1=Cc2ccc(C)cc2C1.CC1=Nc2cc(C)ccc2C1.CC1=Nc2cc(C)ccc2C1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)cc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)cc2c1.Cc1ccc2sc(C)nc2c1.

What is the InChIKey of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)?

The InChIKey is FDYFSHZZVGJWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H12.2C10H11N.2C10H10O.2C10H10S.2C9H9NO.C9H9NS/c4*1-8-3-4-10-6-9(2)7-11(10)5-8;2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-6-8(2)11-10(9)5-7;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-6-3-4-9-8(5-6)10-7(2)11-9/h2*3-5,7H,6H2,1-2H3;2*3-6H,7H2,1-2H3;2*3-5H,6H2,1-2H3;4*3-6H,1-2H3;3*3-5H,1-2H3.

What are the key properties of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole)?

2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole) has a molecular weight of 1941.77 g/mol, XLogP of 38.04, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1-benzothiophene;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;bis(2,5-dimethyl-1H-indene);bis(2,6-dimethyl-1H-indene);bis(2,6-dimethyl-3H-indole) is sourced from PubChem (CID 158002901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).