1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene

C81H115N7O2S4 — CID 159832032

IUPAC1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccncc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C9H9N.2C9H8S.C7H6O2.2C5H5N.C4H4S.C3H4N2.C3H3NS.9C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;9*1-2/h2*2-6,10H,1H3;2*2-6H,1H3;1-4H,5H2;2*1-5H;1-4H;1-3H,(H,4,5);1-3H;9*1-2H3
InChIKeyNNORKZJELAQTEX-UHFFFAOYSA-N
MW1347.13 g/mol
LogP27.49
Rot. Bonds

About 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene

1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene (PubChem CID 159832032) has the molecular formula C81H115N7O2S4 and a molecular weight of 1347.13 g/mol. Its IUPAC name is 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene.

Molecular Properties

Compound Name1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
PubChem CID159832032
Molecular FormulaC81H115N7O2S4
Molecular Weight1347.13 g/mol
Exact Mass1345.80
IUPAC Name1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccncc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C9H9N.2C9H8S.C7H6O2.2C5H5N.C4H4S.C3H4N2.C3H3NS.9C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;9*1-2/h2*2-6,10H,1H3;2*2-6H,1H3;1-4H,5H2;2*1-5H;1-4H;1-3H,(H,4,5);1-3H;9*1-2H3
InChIKeyNNORKZJELAQTEX-UHFFFAOYSA-N
XLogP27.49
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.13
LogP ≤ 527.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;4-(2,2-dimethylpropyl)-1H-indole;5-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157313630
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157418782
5-(2,2-dimethylpropyl)-1,3-benzodioxole;7-(2,2-dimethylpropyl)-1-benzothiophene;5-(2,2-dimethylpropyl)-1H-indene;4-(2,2-dimethylpropyl)-1H-indole;6-(2,2-dimethylpropyl)-1H-indole;7-(2,2-dimethylpropyl)-1H-indole;2-(2,2-dimethylpropyl)-1-methylbenzimidazole;4-(2,2-dimethylpropyl)-1-methylindole
CID 157496255
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1H-indole;1H-indole;methane;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 157941202
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
benzene;1,3-benzodioxole;ethane;1H-imidazole;methoxymethane;3-methyl-1-benzothiophene;tris(3-methyl-1H-indole);pyridine;1,3-thiazole;thiophene
CID 158123018
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
CID 158647295
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 158705814
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine
CID 158739923
1,3-benzodioxole;ethane;1H-imidazole;methane;methoxymethane;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 158815841
1H-benzimidazole;1,3-benzodioxole;1H-indole;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;1,2,3,4-tetrahydroisoquinoline;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine
CID 158970307

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?
The IUPAC name of 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene (CID 159832032) is 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene.
What is the SMILES notation for 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?
The canonical SMILES for 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1csc2ccccc12.Cc1csc2ccccc12.c1c[nH]cn1.c1ccc2c(c1)OCO2.c1ccncc1.c1ccncc1.c1ccsc1.c1cscn1.
What is the InChIKey of 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?
The InChIKey is NNORKZJELAQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N.2C9H8S.C7H6O2.2C5H5N.C4H4S.C3H4N2.C3H3NS.9C2H6/c4*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;9*1-2/h2*2-6,10H,1H3;2*2-6H,1H3;1-4H,5H2;2*1-5H;1-4H;1-3H,(H,4,5);1-3H;9*1-2H3.
What are the key properties of 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene?
1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene has a molecular weight of 1347.13 g/mol, XLogP of 27.49, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene is sourced from PubChem (CID 159832032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).