(5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H21N4OS+ — CID 7097894

About (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7097894) has the molecular formula C21H21N4OS+ and a molecular weight of 377.49 g/mol. Its IUPAC name is (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7097894
• Molecular Formula: C21H21N4OS+
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.14
• IUPAC Name: (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: O=C1N[C@H](c2ccncc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3
• InChI: InChI=1S/C21H20N4OS/c26-20-18-16-8-11-25(12-14-4-2-1-3-5-14)13-17(16)27-21(18)24-19(23-20)15-6-9-22-10-7-15/h1-7,9-10,19,24H,8,11-13H2,(H,23,26)/p+1/t19-/m0/s1
• InChIKey: ZEZMYEUJLGBNPL-IBGZPJMESA-O
• XLogP: 2.14
• TPSA: 58.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7097894) is (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is O=C1N[C@H](c2ccncc2)Nc2sc3c(c21)CC[NH+](Cc1ccccc1)C3.

What is the InChIKey of (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is ZEZMYEUJLGBNPL-IBGZPJMESA-O. The full InChI is InChI=1S/C21H20N4OS/c26-20-18-16-8-11-25(12-14-4-2-1-3-5-14)13-17(16)27-21(18)24-19(23-20)15-6-9-22-10-7-15/h1-7,9-10,19,24H,8,11-13H2,(H,23,26)/p+1/t19-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 377.49 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-pyridin-4-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7097894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).