Question 1

What is the IUPAC name of 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)?

Accepted Answer

The IUPAC name of 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene) (CID 158825939) is 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene).

Question 2

What is the SMILES notation for 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)?

Accepted Answer

The canonical SMILES for 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCCC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1=CCC=C1.CC(C)(C)CC1CCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccnc(N2CCCC2)c1.CC(C)(C)c1cnccc1C(F)(F)F.CC(C)CCC(C)(C)C.CCC(C)C(F)(F)F.CCCC(C)(C)C.CN1CCN(c2ncc(C(C)(C)C)cn2)CC1.CNC1CCCC1.Cc1cc(C)n(CC(C)(C)C)n1.Cc1ccc(C(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccnc(C)c1.Cc1coc2ccc(C(C)(C)C)cc12.Cc1nc(CC(C)(C)C)cs1.

Question 3

What is the InChIKey of 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)?

Accepted Answer

The InChIKey is IWLMHEOCWQPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.C13H20N2.C13H16O.C12H16O2.C12H14S.C11H22.C10H12F3N.C10H18N2.C10H15N.C10H21N.C10H20.C10H16.C10H20.C9H15NS.C9H19N.C9H14S.2C9H20.C8H11ClS.2C8H10.C7H9N.C7H16.C6H13N.C5H9F3.18CH4/c1-13(2,3)11-9-14-12(15-10-11)17-7-5-16(4)6-8-17;1-13(2,3)11-6-7-14-12(10-11)15-8-4-5-9-15;1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-8-6-4-5-7-9-10;1-9(2,3)8-6-14-5-4-7(8)10(11,12)13;1-8-6-9(2)12(11-8)7-10(3,4)5;1-8-6-5-7-9(11-8)10(2,3)4;1-10(2,3)9-11-7-5-4-6-8-11;2*1-10(2,3)8-9-6-4-5-7-9;1-10(2,3)9-7-5-4-6-8-9;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-9(4,5)6;1-8(2)6-7-9(3,4)5;1-8(2,3)6-4-5-7(9)10-6;2*1-7-4-3-5-8(2)6-7;1-6-3-4-8-7(2)5-6;1-5-6-7(2,3)4;1-7-6-4-2-3-5-6;1-3-4(2)5(6,7)8;;;;;;;;;;;;;;;;;;/h9-10H,5-8H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3;5-8H,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;10H,4-9H2,1-3H3;4-6H,1-3H3;6H,7H2,1-5H3;5-7H,1-4H3;4-9H2,1-3H3;9H,4-8H2,1-3H3;4,6-7H,5,8H2,1-3H3;9H,4-8H2,1-3H3;6H,5H2,1-4H3;4-8H2,1-3H3;5-6H,1-4H3;7H2,1-6H3;8H,6-7H2,1-5H3;4-5H,1-3H3;2*3-6H,1-2H3;3-5H,1-2H3;5-6H2,1-4H3;6-7H,2-5H2,1H3;4H,3H2,1-2H3;18*1H4.

Question 4

What are the key properties of 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)?

Accepted Answer

2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene) has a molecular weight of 4084.39 g/mol, XLogP of 84.82, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene) is sourced from PubChem (CID 158825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)
PubChem CID	158825939
Molecular Formula	C256H470ClF6N15O3S4
Molecular Weight	4084.39 g/mol
Exact Mass	4080.56
IUPAC Name	2-tert-butyl-1-benzothiophene;2-tert-butyl-5-chlorothiophene;tert-butylcycloheptane;tert-butylcyclohexane;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methylthiophene;1-tert-butylpiperidine;4-tert-butyl-2-pyrrolidin-1-ylpyridine;3-tert-butyl-4-(trifluoromethyl)pyridine;2,2-dimethylpentane;2-(2,2-dimethylpropyl)cyclopenta-1,3-diene;2,2-dimethylpropylcyclopentane;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;1-(2,2-dimethylpropyl)piperidine;2,4-dimethylpyridine;methane;N-methylcyclopentanamine;2,2,4,4-tetramethylpentane;1,1,1-trifluoro-2-methylbutane;2,2,5-trimethylhexane;bis(1,3-xylene)
SMILES	C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCCC1.CC(C)(C)CC(C)(C)C.CC(C)(C)CC1=CCC=C1.CC(C)(C)CC1CCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(Cl)s1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccnc(N2CCCC2)c1.CC(C)(C)c1cnccc1C(F)(F)F.CC(C)CCC(C)(C)C.CCC(C)C(F)(F)F.CCCC(C)(C)C.CN1CCN(c2ncc(C(C)(C)C)cn2)CC1.CNC1CCCC1.Cc1cc(C)n(CC(C)(C)C)n1.Cc1ccc(C(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccnc(C)c1.Cc1coc2ccc(C(C)(C)C)cc12.Cc1nc(CC(C)(C)C)cs1
InChI	InChI=1S/C13H22N4.C13H20N2.C13H16O.C12H16O2.C12H14S.C11H22.C10H12F3N.C10H18N2.C10H15N.C10H21N.C10H20.C10H16.C10H20.C9H15NS.C9H19N.C9H14S.2C9H20.C8H11ClS.2C8H10.C7H9N.C7H16.C6H13N.C5H9F3.18CH4/c1-13(2,3)11-9-14-12(15-10-11)17-7-5-16(4)6-8-17;1-13(2,3)11-6-7-14-12(10-11)15-8-4-5-9-15;1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)10-8-6-4-5-7-9-10;1-9(2,3)8-6-14-5-4-7(8)10(11,12)13;1-8-6-9(2)12(11-8)7-10(3,4)5;1-8-6-5-7-9(11-8)10(2,3)4;1-10(2,3)9-11-7-5-4-6-8-11;21-10(2,3)8-9-6-4-5-7-9;1-10(2,3)9-7-5-4-6-8-9;1-7-10-8(6-11-7)5-9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-9(4,5)6;1-8(2)6-7-9(3,4)5;1-8(2,3)6-4-5-7(9)10-6;21-7-4-3-5-8(2)6-7;1-6-3-4-8-7(2)5-6;1-5-6-7(2,3)4;1-7-6-4-2-3-5-6;1-3-4(2)5(6,7)8;;;;;;;;;;;;;;;;;;/h9-10H,5-8H2,1-4H3;6-7,10H,4-5,8-9H2,1-3H3;5-8H,1-4H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;10H,4-9H2,1-3H3;4-6H,1-3H3;6H,7H2,1-5H3;5-7H,1-4H3;4-9H2,1-3H3;9H,4-8H2,1-3H3;4,6-7H,5,8H2,1-3H3;9H,4-8H2,1-3H3;6H,5H2,1-4H3;4-8H2,1-3H3;5-6H,1-4H3;7H2,1-6H3;8H,6-7H2,1-5H3;4-5H,1-3H3;23-6H,1-2H3;3-5H,1-2H3;5-6H2,1-4H3;6-7H,2-5H2,1H3;4H,3H2,1-2H3;181H4
InChIKey	IWLMHEOCWQPXID-UHFFFAOYSA-N
XLogP	84.82
TPSA	167.88 Å²
H-Bond Donors	1
H-Bond Acceptors	22
Rotatable Bonds	12
Heavy Atoms	285
Complexity	—

Rule	Value
MW ≤ 500	4084.39
LogP ≤ 5	84.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions