1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine

C109H161N21OS2 — CID 161255714

About 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine

1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine (PubChem CID 161255714) has the molecular formula C109H161N21OS2 and a molecular weight of 1845.77 g/mol. Its IUPAC name is 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine.

Molecular Properties

• Compound Name: 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
• PubChem CID: 161255714
• Molecular Formula: C109H161N21OS2
• Molecular Weight: 1845.77 g/mol
• Exact Mass: 1844.26
• IUPAC Name: 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccncc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)SCCN2.c1cnc2ccsc2c1
• InChI: InChI=1S/C9H12N2.2C9H7N.C8H10N2.C7H9N3.C7H8N2O.C7H8N2S.C7H8N2.C7H6N2.C7H5NS.C5H5N.C3H4N2.12C2H6/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-4-6-5-3-1;1-2-5-3-4-1;12*1-2/h3,5,7H,1-2,4,6H2,(H,10,11);2*1-7H;1,3,5H,2,4,6H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);1-5H;1-5H;1-3H,(H,4,5);12*1-2H3
• InChIKey: VBWQPPPMOFPKLP-UHFFFAOYSA-N
• XLogP: 29.86
• TPSA: 279.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.77
LogP ≤ 5	29.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?

The IUPAC name of 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine (CID 161255714) is 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine.

What is the SMILES notation for 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?

The canonical SMILES for 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccncc1.c1cnc2c(c1)CCCCN2.c1cnc2c(c1)CCCN2.c1cnc2c(c1)CCN2.c1cnc2c(c1)NCCN2.c1cnc2c(c1)OCCN2.c1cnc2c(c1)SCCN2.c1cnc2ccsc2c1.

What is the InChIKey of 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?

The InChIKey is VBWQPPPMOFPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.2C9H7N.C8H10N2.C7H9N3.C7H8N2O.C7H8N2S.C7H8N2.C7H6N2.C7H5NS.C5H5N.C3H4N2.12C2H6/c1-2-6-10-9-8(4-1)5-3-7-11-9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(9-3-1)10-5-4-8-6;2*1-2-6-7(8-3-1)9-4-5-10-6;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7;1-2-7-6(8-4-1)3-5-9-7;1-2-4-6-5-3-1;1-2-5-3-4-1;12*1-2/h3,5,7H,1-2,4,6H2,(H,10,11);2*1-7H;1,3,5H,2,4,6H2,(H,9,10);1-3,8H,4-5H2,(H,9,10);2*1-3H,4-5H2,(H,8,9);1-2,4H,3,5H2,(H,8,9);1-5H,(H,8,9);1-5H;1-5H;1-3H,(H,4,5);12*1-2H3.

What are the key properties of 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine?

1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine has a molecular weight of 1845.77 g/mol, XLogP of 29.86, 0 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;3,4-dihydro-2H-pyrido[3,2-b][1,4]thiazine;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazole;isoquinoline;pyridine;quinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;1,2,3,4-tetrahydropyrido[2,3-b]pyrazine;thieno[3,2-b]pyridine is sourced from PubChem (CID 161255714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).