(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C21H18ClN4O4S+ — CID 137188758

About (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137188758) has the molecular formula C21H18ClN4O4S+ and a molecular weight of 457.92 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137188758
• Molecular Formula: C21H18ClN4O4S+
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.07
• IUPAC Name: (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C21H17ClN4O4S/c1-3-31-21-23-19(28)18-12-6-4-5-7-15(12)25(11(2)27)20(26(18)24-21)13-8-16-17(9-14(13)22)30-10-29-16/h4-9,20H,3,10H2,1-2H3/p+1/t20-/m0/s1
• InChIKey: KPSJRMAGEKCBQD-FQEVSTJZSA-O
• XLogP: 3.13
• TPSA: 88.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137188758) is (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc2c(cc1Cl)OCO2.

What is the InChIKey of (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is KPSJRMAGEKCBQD-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H17ClN4O4S/c1-3-31-21-23-19(28)18-12-6-4-5-7-15(12)25(11(2)27)20(26(18)24-21)13-8-16-17(9-14(13)22)30-10-29-16/h4-9,20H,3,10H2,1-2H3/p+1/t20-/m0/s1.

What are the key properties of (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 457.92 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-acetyl-6-(6-chloro-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137188758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).