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;1-tert-butylnaphthalene;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;methane

C173H261N21OS2 — CID 164958796

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;1-tert-butylnaphthalene;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;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.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)c1cccc2ccccc12.CC(C)(C)c1cnc2ccccn12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2c1CCNC2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1n[nH]c2c1CNCC2.CC(C)(C)c1noc2ccccc12
InChIInChI=1S/C14H16.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3.14CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;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;;;;;;;;;;;;;;/h4-10H,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);14*1H4
InChIKeyBNRPRFLNTQVTNC-UHFFFAOYSA-N
MW2715.27 g/mol
LogP50.91
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;1-tert-butylnaphthalene;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;methane

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;1-tert-butylnaphthalene;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;methane (PubChem CID 164958796) has the molecular formula C173H261N21OS2 and a molecular weight of 2715.27 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;1-tert-butylnaphthalene;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;methane.

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;1-tert-butylnaphthalene;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;methane
PubChem CID164958796
Molecular FormulaC173H261N21OS2
Molecular Weight2715.27 g/mol
Exact Mass2713.05
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;1-tert-butylnaphthalene;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;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.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)c1cccc2ccccc12.CC(C)(C)c1cnc2ccccn12.CC(C)(C)c1cnn2ccccc12.CC(C)(C)c1csc2c1CCNC2.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1n[nH]c2c1CNCC2.CC(C)(C)c1noc2ccccc12
InChIInChI=1S/C14H16.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3.14CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;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;;;;;;;;;;;;;;/h4-10H,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);14*1H4
InChIKeyBNRPRFLNTQVTNC-UHFFFAOYSA-N
XLogP50.91
TPSA288.35 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002715.27
LogP ≤ 550.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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;1-tert-butylnaphthalene;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;methane 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;1-tert-butylnaphthalene;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;methane?
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;1-tert-butylnaphthalene;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;methane (CID 164958796) 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;1-tert-butylnaphthalene;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;methane.
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;1-tert-butylnaphthalene;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;methane?
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;1-tert-butylnaphthalene;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;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.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)c1cccc2ccccc12.CC(C)(C)c1cnc2ccccn12.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;1-tert-butylnaphthalene;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;methane?
The InChIKey is BNRPRFLNTQVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.2C12H15N.C12H14S.7C11H14N2.C11H13NO.C11H17NS.C10H17N3.14CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;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;;;;;;;;;;;;;;/h4-10H,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);14*1H4.
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;1-tert-butylnaphthalene;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;methane?
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;1-tert-butylnaphthalene;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;methane has a molecular weight of 2715.27 g/mol, XLogP of 50.91, 0 rotatable bonds, 10 hydrogen bond donors, and 16 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;1-tert-butylnaphthalene;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;methane is sourced from PubChem (CID 164958796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).