2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide

C18H23N3O3S2 — CID 2636445

About 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 2636445) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 2636445
• Molecular Formula: C18H23N3O3S2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.12
• IUPAC Name: 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3
• InChI: InChI=1S/C18H23N3O3S2/c1-3-8-19-14(22)11-25-18-20-16-15(12-6-4-7-13(12)26-16)17(23)21(18)9-5-10-24-2/h3H,1,4-11H2,2H3,(H,19,22)
• InChIKey: PLKSLOHGMSMEHG-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide (CID 2636445) is 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3.

What is the InChIKey of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide?

The InChIKey is PLKSLOHGMSMEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-3-8-19-14(22)11-25-18-20-16-15(12-6-4-7-13(12)26-16)17(23)21(18)9-5-10-24-2/h3H,1,4-11H2,2H3,(H,19,22).

What are the key properties of 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide?

2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 393.53 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 2636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).