3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine

C158H204N22OS2 — CID 157117987

IUPAC3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
SMILESCC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1c[nH]c2ccncc12.CC(C)(C)c1c[nH]c2cnccc12.CC(C)(C)c1c[nH]c2ncccc12.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cnc2ccccn12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2c1CCNC2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1n[nH]c2c1CNCC2.CC(C)(C)c1noc2ccccc12
InChIInChI=1S/C13H15N.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-7-13-10-4-5-12-6-8(9)10;1-11(2,3)9-6-13-10-7-12-5-4-8(9)10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)9-8-12-10-6-4-5-7-13(9)10;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)9-7-13-10-6-12-5-4-8(9)10;1-10(2,3)9-7-6-11-5-4-8(7)12-13-9/h4-9H,1-3H3;2*4-8,13H,1-3H3;4-8H,1-3H3;3*4-7,13H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;7,12H,4-6H2,1-3H3;11H,4-6H2,1-3H3,(H,12,13)
InChIKeyAHPZMSKZEBYKTG-UHFFFAOYSA-N
MW2491.66 g/mol
LogP41.40
Rot. Bonds

About 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine

3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine (PubChem CID 157117987) has the molecular formula C158H204N22OS2 and a molecular weight of 2491.66 g/mol. Its IUPAC name is 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine.

Molecular Properties

Compound Name3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
PubChem CID157117987
Molecular FormulaC158H204N22OS2
Molecular Weight2491.66 g/mol
Exact Mass2489.60
IUPAC Name3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
SMILESCC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1c[nH]c2ccncc12.CC(C)(C)c1c[nH]c2cnccc12.CC(C)(C)c1c[nH]c2ncccc12.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cnc2ccccn12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2c1CCNC2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1n[nH]c2c1CNCC2.CC(C)(C)c1noc2ccccc12
InChIInChI=1S/C13H15N.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-7-13-10-4-5-12-6-8(9)10;1-11(2,3)9-6-13-10-7-12-5-4-8(9)10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)9-8-12-10-6-4-5-7-13(9)10;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)9-7-13-10-6-12-5-4-8(9)10;1-10(2,3)9-7-6-11-5-4-8(7)12-13-9/h4-9H,1-3H3;2*4-8,13H,1-3H3;4-8H,1-3H3;3*4-7,13H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;7,12H,4-6H2,1-3H3;11H,4-6H2,1-3H3,(H,12,13)
InChIKeyAHPZMSKZEBYKTG-UHFFFAOYSA-N
XLogP41.40
TPSA301.24 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002491.66
LogP ≤ 541.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine?
The IUPAC name of 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine (CID 157117987) is 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine.
What is the SMILES notation for 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine?
The canonical SMILES for 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine is CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1c[nH]c2ccncc12.CC(C)(C)c1c[nH]c2cnccc12.CC(C)(C)c1c[nH]c2ncccc12.CC(C)(C)c1cccc2[nH]ccc12.CC(C)(C)c1cnc2ccccn12.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2c1CCNC2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1n[nH]c2c1CNCC2.CC(C)(C)c1noc2ccccc12.
What is the InChIKey of 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine?
The InChIKey is AHPZMSKZEBYKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-7-13-10-4-5-12-6-8(9)10;1-11(2,3)9-6-13-10-7-12-5-4-8(9)10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-11(2,3)9-7-13-10-8(9)5-4-6-12-10;1-11(2,3)9-8-12-10-6-4-5-7-13(9)10;1-11(2,3)9-8-12-13-7-5-4-6-10(9)13;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)10-8-6-4-5-7-9(8)13-12-10;1-11(2,3)9-7-13-10-6-12-5-4-8(9)10;1-10(2,3)9-7-6-11-5-4-8(7)12-13-9/h4-9H,1-3H3;2*4-8,13H,1-3H3;4-8H,1-3H3;3*4-7,13H,1-3H3;4-7H,1-3H3,(H,12,13);2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;7,12H,4-6H2,1-3H3;11H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine?
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine has a molecular weight of 2491.66 g/mol, XLogP of 41.40, 0 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine is sourced from PubChem (CID 157117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).