2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine

C125H120N12O6S4 — CID 161453474

IUPAC2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine
SMILESCc1[nH]c2cc(O)ccc2c1C.Cc1cc2ccccc2o1.Cc1cc2cccnc2s1.Cc1cc2ncccc2s1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cnccc2c1.Cc1ccc2oc(C)cc2c1.Cc1cccc(C#N)c1.Cc1nc2ccc(O)cc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1sc2cc(O)ccc2c1C.[C-]#[N+]c1ccc(C)cc1
InChIInChI=1S/C10H11NO.2C10H11N.C10H9N.C10H10OS.C10H10O.C9H8O.C8H8N2O.C8H7NO.3C8H7NS.2C8H7N/c1-6-7(2)11-10-5-8(12)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-8-2-3-10-7-11-5-4-9(10)6-8;1-6-7(2)12-10-5-8(11)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-9-7-3-2-6(11)4-8(7)10-5;1-6-9-7-4-2-3-5-8(7)10-6;1-6-5-7-8(10-6)3-2-4-9-7;1-6-5-7-3-2-4-9-8(7)10-6;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-3-2-4-8(5-7)6-9/h3-5,11-12H,1-2H3;2*3-6,11H,1-2H3;2-7H,1H3;3-5,11H,1-2H3;3-6H,1-2H3;2-6H,1H3;2-4,11H,1H3,(H,9,10);4*2-5H,1H3;3-6H,1H3;2-5H,1H3
InChIKeyWAVMHVWXKJUQPM-UHFFFAOYSA-N
MW2014.68 g/mol
LogP35.56
Rot. Bonds

About 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine

2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine (PubChem CID 161453474) has the molecular formula C125H120N12O6S4 and a molecular weight of 2014.68 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine.

Molecular Properties

Compound Name2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine
PubChem CID161453474
Molecular FormulaC125H120N12O6S4
Molecular Weight2014.68 g/mol
Exact Mass2012.83
IUPAC Name2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine
SMILESCc1[nH]c2cc(O)ccc2c1C.Cc1cc2ccccc2o1.Cc1cc2cccnc2s1.Cc1cc2ncccc2s1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cnccc2c1.Cc1ccc2oc(C)cc2c1.Cc1cccc(C#N)c1.Cc1nc2ccc(O)cc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1sc2cc(O)ccc2c1C.[C-]#[N+]c1ccc(C)cc1
InChIInChI=1S/C10H11NO.2C10H11N.C10H9N.C10H10OS.C10H10O.C9H8O.C8H8N2O.C8H7NO.3C8H7NS.2C8H7N/c1-6-7(2)11-10-5-8(12)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-8-2-3-10-7-11-5-4-9(10)6-8;1-6-7(2)12-10-5-8(11)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-9-7-3-2-6(11)4-8(7)10-5;1-6-9-7-4-2-3-5-8(7)10-6;1-6-5-7-8(10-6)3-2-4-9-7;1-6-5-7-3-2-4-9-8(7)10-6;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-3-2-4-8(5-7)6-9/h3-5,11-12H,1-2H3;2*3-6,11H,1-2H3;2-7H,1H3;3-5,11H,1-2H3;3-6H,1-2H3;2-6H,1H3;2-4,11H,1H3,(H,9,10);4*2-5H,1H3;3-6H,1H3;2-5H,1H3
InChIKeyWAVMHVWXKJUQPM-UHFFFAOYSA-N
XLogP35.56
TPSA268.76 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002014.68
LogP ≤ 535.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine with MolForge

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Related Compounds

benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
1-cyclopentyl-3-propan-2-ylbenzene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
2-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
2-[9-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-8-isoquinolin-1-yl-4-(7H-purin-2-yl)phenazin-2-yl]-1,3-benzoxazole
CID 140988242
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149
2-[6-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-3-indolizin-1-yl-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141099588
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796
2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
CID 141396579

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine?
The IUPAC name of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine (CID 161453474) is 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine.
What is the SMILES notation for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine?
The canonical SMILES for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine is Cc1[nH]c2cc(O)ccc2c1C.Cc1cc2ccccc2o1.Cc1cc2cccnc2s1.Cc1cc2ncccc2s1.Cc1ccc2[nH]c(C)cc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cnccc2c1.Cc1ccc2oc(C)cc2c1.Cc1cccc(C#N)c1.Cc1nc2ccc(O)cc2[nH]1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1sc2cc(O)ccc2c1C.[C-]#[N+]c1ccc(C)cc1.
What is the InChIKey of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine?
The InChIKey is WAVMHVWXKJUQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.2C10H11N.C10H9N.C10H10OS.C10H10O.C9H8O.C8H8N2O.C8H7NO.3C8H7NS.2C8H7N/c1-6-7(2)11-10-5-8(12)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-8-2-3-10-7-11-5-4-9(10)6-8;1-6-7(2)12-10-5-8(11)3-4-9(6)10;1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-9-7-3-2-6(11)4-8(7)10-5;1-6-9-7-4-2-3-5-8(7)10-6;1-6-5-7-8(10-6)3-2-4-9-7;1-6-5-7-3-2-4-9-8(7)10-6;1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-3-2-4-8(5-7)6-9/h3-5,11-12H,1-2H3;2*3-6,11H,1-2H3;2-7H,1H3;3-5,11H,1-2H3;3-6H,1-2H3;2-6H,1H3;2-4,11H,1H3,(H,9,10);4*2-5H,1H3;3-6H,1H3;2-5H,1H3.
What are the key properties of 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine?
2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine has a molecular weight of 2014.68 g/mol, XLogP of 35.56, 0 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophen-6-ol;2,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,3-dimethyl-1H-indol-6-ol;1-isocyano-4-methylbenzene;2-methyl-3H-benzimidazol-5-ol;2-methyl-1-benzofuran;3-methylbenzonitrile;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;6-methylisoquinoline;2-methylthieno[2,3-b]pyridine;2-methylthieno[3,2-b]pyridine is sourced from PubChem (CID 161453474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).