3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine

C95H111N7O4S2 — CID 159460392

IUPAC3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
SMILESCC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14.2C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyLUNCHIDJVAGNFR-UHFFFAOYSA-N
MW1479.11 g/mol
LogP27.14
Rot. Bonds9

About 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine

3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine (PubChem CID 159460392) has the molecular formula C95H111N7O4S2 and a molecular weight of 1479.11 g/mol. Its IUPAC name is 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
PubChem CID159460392
Molecular FormulaC95H111N7O4S2
Molecular Weight1479.11 g/mol
Exact Mass1477.81
IUPAC Name3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
SMILESCC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14.2C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyLUNCHIDJVAGNFR-UHFFFAOYSA-N
XLogP27.14
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.11
LogP ≤ 527.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine with MolForge

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Related Compounds

bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
methane;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157455398
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
CID 157537197
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 157671941
methane;3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157830930
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;3-methylisoquinoline;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;2-methylquinoline;6-methylquinoline
CID 157943395
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one
CID 157947090
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
1-methylbenzimidazole;5-methyl-1,3-benzodioxole;3-methyl-1-benzofuran;3-methyl-1-benzothiophene;4-methylchromen-2-one;6-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-3,4-dihydro-2H-chromene;3-methyl-1H-indole;4-methylisoquinoline;4-methylquinoline;4-methyl-1H-quinolin-2-one
CID 158919004
Cumene;ethane;5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylcyclopenta-1,3-diene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158976178
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-9-ethylcarbazole;3-tert-butylfluoren-9-one;6-tert-butylisoquinoline;2-tert-butyl-6-methoxy-4-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;3-tert-butylquinoline
CID 159286714

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine (CID 159460392) is 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine is CC(C)C1CCc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.CC(C)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine?
The InChIKey is LUNCHIDJVAGNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C12H13N.C12H16.C10H12N2O.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)8-9-7(3-4-12-9)10-5-11-8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-7H,1-2H3,(H,11,13);3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3.
What are the key properties of 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine?
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine has a molecular weight of 1479.11 g/mol, XLogP of 27.14, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 159460392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).