1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene

C168H267N15O6S — CID 158220637

IUPAC1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCC1.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/2C9H11N.C9H10O2.C9H12.C8H9N.C8H7N.C8H8O2.C8H16.C7H6N2.C7H8N2.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H4S.14C4H10.C3H4N2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-8(2)9-6-4-3-5-7-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7(2)8-5-3-4-6-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;14*1-4(2)3;1-2-4-5-3-1/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;3-8H,1-2H3;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-6H;1-4,8-9H,5H2;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H;14*4H,1-3H3;1-3H,(H,4,5)
InChIKeyGDEUUUVQXUVHGV-UHFFFAOYSA-N
MW2625.15 g/mol
LogP49.64
Rot. Bonds2

About 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene

1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene (PubChem CID 158220637) has the molecular formula C168H267N15O6S and a molecular weight of 2625.15 g/mol. Its IUPAC name is 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene.

Molecular Properties

Compound Name1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene
PubChem CID158220637
Molecular FormulaC168H267N15O6S
Molecular Weight2625.15 g/mol
Exact Mass2623.08
IUPAC Name1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCC1.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/2C9H11N.C9H10O2.C9H12.C8H9N.C8H7N.C8H8O2.C8H16.C7H6N2.C7H8N2.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H4S.14C4H10.C3H4N2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-8(2)9-6-4-3-5-7-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7(2)8-5-3-4-6-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;14*1-4(2)3;1-2-4-5-3-1/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;3-8H,1-2H3;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-6H;1-4,8-9H,5H2;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H;14*4H,1-3H3;1-3H,(H,4,5)
InChIKeyGDEUUUVQXUVHGV-UHFFFAOYSA-N
XLogP49.64
TPSA244.65 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002625.15
LogP ≤ 549.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene with MolForge

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Related Compounds

3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;3H-indole;isoquinoline;heptadecakis(2-methylpropane);quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157050923
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;ethane;1H-indazole
CID 157187798
1,3-benzodioxole;bis(1-benzofuran);bis(1-benzothiophene);bis(imidazo[1,2-a]pyridine);tris(1H-indole);pentadecakis(2-methylpropane);bis(4,5,6,7-tetrahydro-1-benzofuran);bis(4,5,6,7-tetrahydro-1H-indole);[1,2,4]triazolo[4,3-a]pyridine
CID 157552619
3aH-benzotriazole;1,3-benzodioxole;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;imidazo[1,2-a]pyridine;isoquinoline;6-methyl-1H-benzimidazole;tridecakis(2-methylpropane);quinoline;1,2,3,4-tetrahydroquinoline
CID 157624453
4-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2-(2-cyclohexylethyl)pyridine;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;3-tert-butyl-2H-indazole;3-tert-butyl-1-methylindole;4-[(3-tert-butylphenyl)methyl]-1-methylpiperidine;4-tert-butyl-2-(2-piperidin-2-ylethyl)pyridine;4-tert-butyl-2-(2-piperidin-4-ylethyl)pyridine;2-[2-(4-tert-butyl-2-pyridinyl)ethyl]morpholine;2-tert-butylquinoxaline;6-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 157659133
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
1,3-Benzodioxole;2-fluoro-2-methyl-1,3-benzodioxole;1-methylindole;pyrazine;pyridazine;pyridine;pyrimidine;thiophene;octakis(2,3,4-trimethylpentane)
CID 157784810
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1H-benzimidazole;1,3-benzodioxole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indene;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1H-indazole;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 157934637
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
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
CID 158325406
1H-benzimidazole;1-benzofuran;1-benzothiophene;dibenzofuran;1H-indazole;1H-indole;indolizine;2H-isoindole;7H-purine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;1,2,4,5-tetrazine;triazine;1,2,4-triazine;1,3,5-triazine
CID 158443927
2-methyl-1-benzofuran;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;3-methyl-2H-chromene;3-methylcinnoline;3-methyl-2H-indazole;2-methyl-1H-indene;3-methyl-1H-indene;1-methylindole;2-methyl-1H-indole;2-methylindolizine;2-methylisoindole;3-methylisoquinoline;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,8-naphthyridine;1-methylphthalazine;2-methylpteridine;2-methylquinazoline;2-methylquinoline;3-methylquinolizin-5-ium;2-methylquinoxaline
CID 158658990

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene?
The IUPAC name of 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene (CID 158220637) is 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene.
What is the SMILES notation for 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene?
The canonical SMILES for 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCC1.CC(C)c1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)NCN2.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccn2ccnc2c1.c1ccncc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.
What is the InChIKey of 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene?
The InChIKey is GDEUUUVQXUVHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H10O2.C9H12.C8H9N.C8H7N.C8H8O2.C8H16.C7H6N2.C7H8N2.C7H6N2.C7H6O2.C5H5N.C4H4N2.C4H4S.14C4H10.C3H4N2/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-8(4-1)10-6-3-7-11-9;1-8(2)9-6-4-3-5-7-9;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-7(2)8-5-3-4-6-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-5-3-1;14*1-4(2)3;1-2-4-5-3-1/h2*1-2,4,6,10H,3,5,7H2;1-2,4-5H,3,6-7H2;3-8H,1-2H3;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-6H;1-4,8-9H,5H2;1-5H,(H,8,9);1-4H,5H2;1-5H;1-4H;1-4H;14*4H,1-3H3;1-3H,(H,4,5).
What are the key properties of 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene?
1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene has a molecular weight of 2625.15 g/mol, XLogP of 49.64, 2 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;cumene;2,3-dihydro-1H-benzimidazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;tetradecakis(2-methylpropane);propan-2-ylcyclopentane;1H-pyrazole;pyridine;pyrimidine;bis(1,2,3,4-tetrahydroquinoline);thiophene is sourced from PubChem (CID 158220637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).