12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride

C14H19ClN3O2S- — CID 53312618

About 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride

12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride (PubChem CID 53312618) has the molecular formula C14H19ClN3O2S- and a molecular weight of 328.85 g/mol. Its IUPAC name is 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride.

Molecular Properties

• Compound Name: 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
• PubChem CID: 53312618
• Molecular Formula: C14H19ClN3O2S-
• Molecular Weight: 328.85 g/mol
• Exact Mass: 328.09
• IUPAC Name: 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
• SMILES: CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.[Cl-]
• InChI: InChI=1S/C14H19N3O2S.ClH/c1-5-14(2)6-8-9(7-19-14)20-11-10(8)12(18)17(4)13(15-3)16-11;/h5-7H2,1-4H3,(H,15,16);1H/p-1
• InChIKey: HMMOBZRDUHDGBR-UHFFFAOYSA-M
• XLogP: -0.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.85
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride?

The IUPAC name of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride (CID 53312618) is 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride.

What is the SMILES notation for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride?

The canonical SMILES for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride is CCC1(C)Cc2c(sc3nc(NC)n(C)c(=O)c23)CO1.[Cl-].

What is the InChIKey of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride?

The InChIKey is HMMOBZRDUHDGBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N3O2S.ClH/c1-5-14(2)6-8-9(7-19-14)20-11-10(8)12(18)17(4)13(15-3)16-11;/h5-7H2,1-4H3,(H,15,16);1H/p-1.

What are the key properties of 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride?

12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride has a molecular weight of 328.85 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride is sourced from PubChem (CID 53312618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).