3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide

C19H23N3O5S2 — CID 162802962

About 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide

3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide (PubChem CID 162802962) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide
• PubChem CID: 162802962
• Molecular Formula: C19H23N3O5S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.11
• IUPAC Name: 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide
• SMILES: COCCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1
• InChI: InChI=1S/C19H23N3O5S2/c1-27-7-6-17(23)20-15-4-5-16-14-9-13(11-22(16)19(15)24)10-21(12-14)29(25,26)18-3-2-8-28-18/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,23)/t13-,14-/m1/s1
• InChIKey: AEEOAMLXTAFHJC-ZIAGYGMSSA-N
• XLogP: 1.69
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The IUPAC name of 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide (CID 162802962) is 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide.

What is the SMILES notation for 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The canonical SMILES for 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide is COCCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1.

What is the InChIKey of 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

The InChIKey is AEEOAMLXTAFHJC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-27-7-6-17(23)20-15-4-5-16-14-9-13(11-22(16)19(15)24)10-21(12-14)29(25,26)18-3-2-8-28-18/h2-5,8,13-14H,6-7,9-12H2,1H3,(H,20,23)/t13-,14-/m1/s1.

What are the key properties of 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide?

3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(1R,9S)-6-oxo-11-thiophen-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]propanamide is sourced from PubChem (CID 162802962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).