4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole

C68H60N4O5S3 — CID 157418947

IUPAC4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole
SMILESCc1ccc2ccsc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2sccc2c1.Cc1cccc2ccsc12.Cc1cccc2ncoc12.Cc1cccc2occc12.Cc1cccc2ocnc12
InChIInChI=1S/C9H8O.3C9H8S.4C8H7NO/c1-7-3-2-4-9-8(7)5-6-10-9;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h4*2-6H,1H3;4*2-5H,1H3
InChIKeyBPEJGNHHCMFEDC-UHFFFAOYSA-N
MW1109.45 g/mol
LogP20.92
Rot. Bonds

About 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole

4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole (PubChem CID 157418947) has the molecular formula C68H60N4O5S3 and a molecular weight of 1109.45 g/mol. Its IUPAC name is 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole
PubChem CID157418947
Molecular FormulaC68H60N4O5S3
Molecular Weight1109.45 g/mol
Exact Mass1108.37
IUPAC Name4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole
SMILESCc1ccc2ccsc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2sccc2c1.Cc1cccc2ccsc12.Cc1cccc2ncoc12.Cc1cccc2occc12.Cc1cccc2ocnc12
InChIInChI=1S/C9H8O.3C9H8S.4C8H7NO/c1-7-3-2-4-9-8(7)5-6-10-9;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h4*2-6H,1H3;4*2-5H,1H3
InChIKeyBPEJGNHHCMFEDC-UHFFFAOYSA-N
XLogP20.92
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.45
LogP ≤ 520.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-Benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(1,3-benzoxazol-5-yl)-4-phenylbutane-1,4-dione
CID 157789459
5-tert-butyl-2-[5-(5-tert-butyl-3H-indol-2-yl)thieno[3,2-b]thiophen-2-yl]-3H-indole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[5-(5,7-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3,6-diphenylthieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzoxazole;2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole;2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 158300514
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
1,3-Benzothiazol-2-yl-(4,5-dimethylfuran-3-yl)-dimethylsilane;dimethyl-(7-methyl-1,3-benzothiazol-2-yl)-(5-methylfuran-3-yl)silane;dimethyl-thiophen-3-yl-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]silane;ethyl-methyl-(5-methylthiophen-3-yl)-(6-phenyl-1,3-benzoxazol-2-yl)silane;(5-ethylthiophen-3-yl)-dimethyl-[6-(4-propan-2-ylphenyl)-1,3-benzoxazol-2-yl]silane;furan-3-yl-dimethyl-(6-methyl-1,3-benzothiazol-2-yl)silane;methyl-(5-methyl-1,3-benzothiazol-2-yl)-(5-methylfuran-3-yl)-pyrrol-1-ylsilane;methyl-(5-methyl-1,3-benzothiazol-2-yl)-(5-methylthiophen-3-yl)-phenylsilane
CID 159110073
2-[9,10-Ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
CID 159683662
6-Tert-butyl-2-[4-(6-tert-butyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-tert-butyl-2-[4-(6-tert-butyl-1,3-benzoxazol-2-yl)-2,5-diphenylphenyl]-1,3-benzoxazole;2-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dimethyl-1,3-benzoxazole;2-[2,5-dimethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6-methyl-1,3-benzothiazole;2-[2,5-dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-methyl-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole;6-methyl-2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole;6-phenyl-2-[4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole;6-(trifluoromethyl)-2-[4-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]-1,3-benzoxazole
CID 160473332
2,5-Dimethylthieno[3,2-e][1,3]benzoxazole;2,7-dimethylthieno[3,2-e][1,3]benzoxazole;2-methylthieno[3,2-e][1,3]benzoxazole;2-methyl-7-(trifluoromethyl)thieno[3,2-e][1,3]benzoxazole;5-methyl-2-(trifluoromethyl)thieno[3,2-e][1,3]benzoxazole;5-(trifluoromethyl)thieno[3,2-e][1,3]benzoxazole;trimethyl-(2-methylthieno[3,2-e][1,3]benzoxazol-7-yl)silane;2,5,7-trimethylthieno[3,2-e][1,3]benzoxazole;2,5,7-tris(trifluoromethyl)thieno[3,2-e][1,3]benzoxazole
CID 160670137
6-chloro-2-propan-2-yl-1,3-benzothiazole;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;6-methyl-2-propan-2-yl-1,3-benzoxazole;7-methyl-2-propan-2-yl-1,3-benzoxazole;4-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 160938776
5-[9-(8-Carbazol-9-yldibenzofuran-2-yl)-6-methylcarbazol-3-yl]-1,3-benzoxazole;3-dibenzothiophen-2-yl-6-methyl-9-phenylcarbazole;3-methyl-9-phenyl-6-[9-phenyl-6-(trifluoromethyl)carbazol-3-yl]carbazole
CID 161961631
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[6-(5,7-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole;2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[4,8-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[6-(5,7-diphenyl-1,3-benzoxazol-2-yl)naphthalen-2-yl]-5,7-diphenyl-1,3-benzoxazole;6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 162096067
5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
CID 167638320
2-[4-[7-(4-Benzo[f][1,3]benzoxazol-2-yl-3-fluorophenyl)-[1]benzothiolo[6,5-f][1]benzothiol-2-yl]-2-fluorophenyl]benzo[f][1,3]benzoxazole
CID 169698942

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole?
The IUPAC name of 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole (CID 157418947) is 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole?
The canonical SMILES for 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole is Cc1ccc2ccsc2c1.Cc1ccc2ncoc2c1.Cc1ccc2ocnc2c1.Cc1ccc2sccc2c1.Cc1cccc2ccsc12.Cc1cccc2ncoc12.Cc1cccc2occc12.Cc1cccc2ocnc12.
What is the InChIKey of 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole?
The InChIKey is BPEJGNHHCMFEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.3C9H8S.4C8H7NO/c1-7-3-2-4-9-8(7)5-6-10-9;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-3-2-4-8-5-6-10-9(7)8;1-6-2-3-8-7(4-6)9-5-10-8;1-6-2-3-7-8(4-6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h4*2-6H,1H3;4*2-5H,1H3.
What are the key properties of 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole?
4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole has a molecular weight of 1109.45 g/mol, XLogP of 20.92, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;7-methyl-1-benzothiophene;4-methyl-1,3-benzoxazole;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;7-methyl-1,3-benzoxazole is sourced from PubChem (CID 157418947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).