2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

C20H23N3O3S2 — CID 11885892

About 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (PubChem CID 11885892) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• PubChem CID: 11885892
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• SMILES: CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1
• InChI: InChI=1S/C20H23N3O3S2/c1-27-12-18(24)21-16-4-5-17-14-7-13(10-23(17)20(16)26)9-22(11-14)19(25)8-15-3-2-6-28-15/h2-6,13-14H,7-12H2,1H3,(H,21,24)/t13-,14+/m0/s1
• InChIKey: KGFGARGMWLYSSW-UONOGXRCSA-N
• XLogP: 2.40
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (CID 11885892) is 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

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

The canonical SMILES for 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1.

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

The InChIKey is KGFGARGMWLYSSW-UONOGXRCSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-27-12-18(24)21-16-4-5-17-14-7-13(10-23(17)20(16)26)9-22(11-14)19(25)8-15-3-2-6-28-15/h2-6,13-14H,7-12H2,1H3,(H,21,24)/t13-,14+/m0/s1.

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

2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[(1R,9S)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is sourced from PubChem (CID 11885892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).