5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H24ClN4OS+ — CID 2025793

About 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 2025793) has the molecular formula C20H24ClN4OS+ and a molecular weight of 403.96 g/mol. Its IUPAC name is 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 2025793
• Molecular Formula: C20H24ClN4OS+
• Molecular Weight: 403.96 g/mol
• Exact Mass: 403.14
• IUPAC Name: 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CC[C@H](C)Nc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[NH+](C)C3
• InChI: InChI=1S/C20H23ClN4OS/c1-4-12(2)22-20-23-18-17(15-8-9-24(3)11-16(15)27-18)19(26)25(20)14-7-5-6-13(21)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,22,23)/p+1/t12-/m0/s1
• InChIKey: WKDVAEJJMDJCEN-LBPRGKRZSA-O
• XLogP: 2.88
• TPSA: 51.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.96
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 2025793) is 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC[C@H](C)Nc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CC[NH+](C)C3.

What is the InChIKey of 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is WKDVAEJJMDJCEN-LBPRGKRZSA-O. The full InChI is InChI=1S/C20H23ClN4OS/c1-4-12(2)22-20-23-18-17(15-8-9-24(3)11-16(15)27-18)19(26)25(20)14-7-5-6-13(21)10-14/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,22,23)/p+1/t12-/m0/s1.

What are the key properties of 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 403.96 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 2025793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).