1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

C₁₂₅H₁₁₃Cl₁₅N₁₆S₅ — CID 158872626

About 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 158872626) has the molecular formula C₁₂₅H₁₁₃Cl₁₅N₁₆S₅ and a molecular weight of 2531.52 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 158872626
• Molecular Formula: C₁₂₅H₁₁₃Cl₁₅N₁₆S₅
• Molecular Weight: 2531.52 g/mol
• Exact Mass: 2522.33
• IUPAC Name: 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: Cc1cc2c(Cl)c[nH]c2s1.Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)cnc2[nH]1.Cc1cc2cc(Cl)sc2[nH]1.Cc1cc2ccc(Cl)cc2s1.Cc1cc2ccc(Cl)nc2s1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(Cl)nn1.Cc1ccc(Cl)s1.Cc1ccc2c(Cl)c[nH]c2c1.Cc1ccc2c(n1)NCCC2.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ncc2c1.Cc1ccc2nc(Cl)ccc2c1.Cc1ncc(Cl)cn1
• InChI: InChI=1S/C11H9Cl.2C10H8ClN.2C9H8ClN.C9H7ClS.C9H12N2.C8H7ClN2.C8H6ClNS.2C7H6ClNS.C7H7Cl.C6H6ClN.2C5H5ClN2.C5H5ClS/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-7-2-3-8-5-10(11)12-6-9(8)4-7;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-2-3-7-8(10)5-11-9(7)4-6;1-6-4-7-2-3-8(10)5-9(7)11-6;1-7-4-5-8-3-2-6-10-9(8)11-7;1-5-2-6-3-7(9)4-10-8(6)11-5;1-5-4-6-2-3-7(9)10-8(6)11-5;1-4-2-5-6(8)3-9-7(5)10-4;1-4-2-5-3-6(8)10-7(5)9-4;1-6-2-4-7(8)5-3-6;1-5-2-3-6(7)4-8-5;1-4-7-2-5(6)3-8-4;1-4-2-3-5(6)8-7-4;1-4-2-3-5(6)7-4/h2-7H,1H3;2*2-6H,1H3;2*2-5,11H,1H3;2-5H,1H3;4-5H,2-3,6H2,1H3,(H,10,11);2-4H,1H3,(H,10,11);2-4H,1H3;2*2-3,9H,1H3;2-5H,1H3;2-4H,1H3;2*2-3H,1H3;2-3H,1H3
• InChIKey: JCAMRHZHKXZLQN-UHFFFAOYSA-N
• XLogP: 44.51
• TPSA: 219.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2531.52
LogP ≤ 5	44.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 158872626) is 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine is Cc1cc2c(Cl)c[nH]c2s1.Cc1cc2cc(Cl)ccc2[nH]1.Cc1cc2cc(Cl)cnc2[nH]1.Cc1cc2cc(Cl)sc2[nH]1.Cc1cc2ccc(Cl)cc2s1.Cc1cc2ccc(Cl)nc2s1.Cc1ccc(Cl)cc1.Cc1ccc(Cl)cn1.Cc1ccc(Cl)nn1.Cc1ccc(Cl)s1.Cc1ccc2c(Cl)c[nH]c2c1.Cc1ccc2c(n1)NCCC2.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ncc2c1.Cc1ccc2nc(Cl)ccc2c1.Cc1ncc(Cl)cn1.

What is the InChIKey of 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is JCAMRHZHKXZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl.2C10H8ClN.2C9H8ClN.C9H7ClS.C9H12N2.C8H7ClN2.C8H6ClNS.2C7H6ClNS.C7H7Cl.C6H6ClN.2C5H5ClN2.C5H5ClS/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-7-2-3-8-5-10(11)12-6-9(8)4-7;1-6-4-7-5-8(10)2-3-9(7)11-6;1-6-2-3-7-8(10)5-11-9(7)4-6;1-6-4-7-2-3-8(10)5-9(7)11-6;1-7-4-5-8-3-2-6-10-9(8)11-7;1-5-2-6-3-7(9)4-10-8(6)11-5;1-5-4-6-2-3-7(9)10-8(6)11-5;1-4-2-5-6(8)3-9-7(5)10-4;1-4-2-5-3-6(8)10-7(5)9-4;1-6-2-4-7(8)5-3-6;1-5-2-3-6(7)4-8-5;1-4-7-2-5(6)3-8-4;1-4-2-3-5(6)8-7-4;1-4-2-3-5(6)7-4/h2-7H,1H3;2*2-6H,1H3;2*2-5,11H,1H3;2-5H,1H3;4-5H,2-3,6H2,1H3,(H,10,11);2-4H,1H3,(H,10,11);2-4H,1H3;2*2-3,9H,1H3;2-5H,1H3;2-4H,1H3;2*2-3H,1H3;2-3H,1H3.

What are the key properties of 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 2531.52 g/mol, XLogP of 44.51, 0 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-methylbenzene;6-chloro-2-methyl-1-benzothiophene;3-chloro-6-methyl-1H-indole;5-chloro-2-methyl-1H-indole;3-chloro-7-methylisoquinoline;2-chloro-6-methylnaphthalene;3-chloro-6-methylpyridazine;5-chloro-2-methylpyridine;5-chloro-2-methylpyrimidine;5-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridine;2-chloro-6-methylquinoline;6-chloro-2-methylthieno[2,3-b]pyridine;2-chloro-5-methyl-6H-thieno[2,3-b]pyrrole;4-chloro-2-methyl-6H-thieno[2,3-b]pyrrole;2-chloro-5-methylthiophene;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 158872626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158872626 — identifiers, structure, computed properties (public domain)

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