(2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide

C22H23N3O3S2 — CID 26828539

About (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide

(2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide (PubChem CID 26828539) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide
• PubChem CID: 26828539
• Molecular Formula: C22H23N3O3S2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.12
• IUPAC Name: (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide
• SMILES: C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3
• InChI: InChI=1S/C22H23N3O3S2/c1-4-12-23-19(26)13(2)29-22-24-20-18(16-6-5-7-17(16)30-20)21(27)25(22)14-8-10-15(28-3)11-9-14/h4,8-11,13H,1,5-7,12H2,2-3H3,(H,23,26)/t13-/m0/s1
• InChIKey: BXSAYNKAJHAQHY-ZDUSSCGKSA-N
• XLogP: 3.73
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide?

The IUPAC name of (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide (CID 26828539) is (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide.

What is the SMILES notation for (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide?

The canonical SMILES for (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3.

What is the InChIKey of (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide?

The InChIKey is BXSAYNKAJHAQHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-4-12-23-19(26)13(2)29-22-24-20-18(16-6-5-7-17(16)30-20)21(27)25(22)14-8-10-15(28-3)11-9-14/h4,8-11,13H,1,5-7,12H2,2-3H3,(H,23,26)/t13-/m0/s1.

What are the key properties of (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide?

(2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide has a molecular weight of 441.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[11-(4-methoxyphenyl)-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-enylpropanamide is sourced from PubChem (CID 26828539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).