2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one

C119H139ClFN15O5S4 — CID 158849654

IUPAC2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one
SMILESC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC(C)(C)n1cc(F)c2ccsc2c1=S.CC(C)(C)n1ccc2ccsc2c1=S.Cc1cc2ccccc2cc1C(C)(C)C.Cc1ccc(=O)[nH]c1.Cc1ccc(C)nc1.Cc1ccc(Cl)nc1.Cc1ccc(N)nc1.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2ccn(C(C)(C)C)c(=O)c12.Cn1ccccc1=O.Cn1cnc2c(N)nccc21
InChIInChI=1S/C16H17NO.C15H18.2C14H17NO.C11H12FNS2.C11H13NS2.C7H8N4.C7H9N.C6H6ClN.C6H8N2.2C6H7NO/c1-6-12-10-17(16(3,4)5)15(18)14-11(2)8-7-9-13(12)14;1-11-9-12-7-5-6-8-13(12)10-14(11)15(2,3)4;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-11(2,3)13-6-8(12)7-4-5-15-9(7)10(13)14;1-11(2,3)12-6-4-8-5-7-14-9(8)10(12)13;1-11-4-10-6-5(11)2-3-9-7(6)8;1-6-3-4-7(2)8-5-6;2*1-5-2-3-6(7)8-4-5;1-5-2-3-6(8)7-4-5;1-7-5-3-2-4-6(7)8/h1,7-10H,2-5H3;5-10H,1-4H3;2*5-9H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;2-4H,1H3,(H2,8,9);3-5H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,7,8);2-4H,1H3,(H,7,8);2-5H,1H3
InChIKeyIZHAKEHCKKWJJL-UHFFFAOYSA-N
MW2042.24 g/mol
LogP28.47
Rot. Bonds

About 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one

2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one (PubChem CID 158849654) has the molecular formula C119H139ClFN15O5S4 and a molecular weight of 2042.24 g/mol. Its IUPAC name is 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one
PubChem CID158849654
Molecular FormulaC119H139ClFN15O5S4
Molecular Weight2042.24 g/mol
Exact Mass2039.96
IUPAC Name2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one
SMILESC#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC(C)(C)n1cc(F)c2ccsc2c1=S.CC(C)(C)n1ccc2ccsc2c1=S.Cc1cc2ccccc2cc1C(C)(C)C.Cc1ccc(=O)[nH]c1.Cc1ccc(C)nc1.Cc1ccc(Cl)nc1.Cc1ccc(N)nc1.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2ccn(C(C)(C)C)c(=O)c12.Cn1ccccc1=O.Cn1cnc2c(N)nccc21
InChIInChI=1S/C16H17NO.C15H18.2C14H17NO.C11H12FNS2.C11H13NS2.C7H8N4.C7H9N.C6H6ClN.C6H8N2.2C6H7NO/c1-6-12-10-17(16(3,4)5)15(18)14-11(2)8-7-9-13(12)14;1-11-9-12-7-5-6-8-13(12)10-14(11)15(2,3)4;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-11(2,3)13-6-8(12)7-4-5-15-9(7)10(13)14;1-11(2,3)12-6-4-8-5-7-14-9(8)10(12)13;1-11-4-10-6-5(11)2-3-9-7(6)8;1-6-3-4-7(2)8-5-6;2*1-5-2-3-6(7)8-4-5;1-5-2-3-6(8)7-4-5;1-7-5-3-2-4-6(7)8/h1,7-10H,2-5H3;5-10H,1-4H3;2*5-9H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;2-4H,1H3,(H2,8,9);3-5H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,7,8);2-4H,1H3,(H,7,8);2-5H,1H3
InChIKeyIZHAKEHCKKWJJL-UHFFFAOYSA-N
XLogP28.47
TPSA252.14 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002042.24
LogP ≤ 528.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one?
The IUPAC name of 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one (CID 158849654) is 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one.
What is the SMILES notation for 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one?
The canonical SMILES for 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one is C#Cc1cn(C(C)(C)C)c(=O)c2c(C)cccc12.CC(C)(C)n1cc(F)c2ccsc2c1=S.CC(C)(C)n1ccc2ccsc2c1=S.Cc1cc2ccccc2cc1C(C)(C)C.Cc1ccc(=O)[nH]c1.Cc1ccc(C)nc1.Cc1ccc(Cl)nc1.Cc1ccc(N)nc1.Cc1ccc2c(=O)n(C(C)(C)C)ccc2c1.Cc1cccc2ccn(C(C)(C)C)c(=O)c12.Cn1ccccc1=O.Cn1cnc2c(N)nccc21.
What is the InChIKey of 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one?
The InChIKey is IZHAKEHCKKWJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C15H18.2C14H17NO.C11H12FNS2.C11H13NS2.C7H8N4.C7H9N.C6H6ClN.C6H8N2.2C6H7NO/c1-6-12-10-17(16(3,4)5)15(18)14-11(2)8-7-9-13(12)14;1-11-9-12-7-5-6-8-13(12)10-14(11)15(2,3)4;1-10-5-6-12-11(9-10)7-8-15(13(12)16)14(2,3)4;1-10-6-5-7-11-8-9-15(14(2,3)4)13(16)12(10)11;1-11(2,3)13-6-8(12)7-4-5-15-9(7)10(13)14;1-11(2,3)12-6-4-8-5-7-14-9(8)10(12)13;1-11-4-10-6-5(11)2-3-9-7(6)8;1-6-3-4-7(2)8-5-6;2*1-5-2-3-6(7)8-4-5;1-5-2-3-6(8)7-4-5;1-7-5-3-2-4-6(7)8/h1,7-10H,2-5H3;5-10H,1-4H3;2*5-9H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;2-4H,1H3,(H2,8,9);3-5H,1-2H3;2-4H,1H3;2-4H,1H3,(H2,7,8);2-4H,1H3,(H,7,8);2-5H,1H3.
What are the key properties of 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one?
2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one has a molecular weight of 2042.24 g/mol, XLogP of 28.47, 0 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethynyl-8-methylisoquinolin-1-one;6-tert-butyl-4-fluorothieno[2,3-c]pyridine-7-thione;2-tert-butyl-6-methylisoquinolin-1-one;2-tert-butyl-8-methylisoquinolin-1-one;2-tert-butyl-3-methylnaphthalene;6-tert-butylthieno[2,3-c]pyridine-7-thione;2-chloro-5-methylpyridine;2,5-dimethylpyridine;1-methylimidazo[4,5-c]pyridin-4-amine;5-methylpyridin-2-amine;1-methylpyridin-2-one;5-methyl-1H-pyridin-2-one is sourced from PubChem (CID 158849654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).