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

C78H93N5O3S2 — CID 157455398

About 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

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 (PubChem CID 157455398) has the molecular formula C78H93N5O3S2 and a molecular weight of 1212.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157455398
• Molecular Formula: C78H93N5O3S2
• Molecular Weight: 1212.77 g/mol
• Exact Mass: 1211.67
• IUPAC Name: 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
• SMILES: C.CC(C)C1CCc2ccccc21.CC(C)N1C(=O)Cc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12
• InChI: InChI=1S/C13H14.C12H13N.C12H16.C11H13NO.C10H11NS.C10H12O2.C9H10N2S.CH4/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)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;1-8(2)12-10-6-4-3-5-9(10)7-11(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;/h3-10H,1-2H3;3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;1H4
• InChIKey: BTHHJUDXACQPKX-UHFFFAOYSA-N
• XLogP: 22.09
• TPSA: 90.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.77
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CC(C)C1CCc2ccccc21.CC(C)N1C(=O)Cc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.CC(C)c1ncnc2ccsc12.

What is the InChIKey of 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?

The InChIKey is BTHHJUDXACQPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H13N.C12H16.C11H13NO.C10H11NS.C10H12O2.C9H10N2S.CH4/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)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;1-8(2)12-10-6-4-3-5-9(10)7-11(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;/h3-10H,1-2H3;3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;1H4.

What are the key properties of 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?

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 has a molecular weight of 1212.77 g/mol, XLogP of 22.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157455398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).