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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C95H111N7O4S2 |
| Molecular Weight | 1479.11 g/mol |
| Exact Mass | 1477.81 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | LUNCHIDJVAGNFR-UHFFFAOYSA-N |
| XLogP | 27.14 |
| TPSA | 133.84 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1479.11 |
| LogP ≤ 5 | 27.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
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).
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Sources
- PubChem CID 159460392 — identifiers, structure, computed properties (public domain)
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