2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate

C23H21N2O5S- — CID 11913344

About 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate

2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate (PubChem CID 11913344) has the molecular formula C23H21N2O5S- and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
• PubChem CID: 11913344
• Molecular Formula: C23H21N2O5S-
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.12
• IUPAC Name: 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate
• SMILES: O=C([O-])COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2
• InChI: InChI=1S/C23H22N2O5S/c26-21(12-30-13-22(27)28)24-9-14-7-16(11-24)18-6-5-17(23(29)25(18)10-14)20-8-15-3-1-2-4-19(15)31-20/h1-6,8,14,16H,7,9-13H2,(H,27,28)/p-1/t14-,16+/m0/s1
• InChIKey: DORJYBWBIUTDHC-GOEBONIOSA-M
• XLogP: 1.44
• TPSA: 91.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate?

The IUPAC name of 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate (CID 11913344) is 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate.

What is the SMILES notation for 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate?

The canonical SMILES for 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate is O=C([O-])COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2.

What is the InChIKey of 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate?

The InChIKey is DORJYBWBIUTDHC-GOEBONIOSA-M. The full InChI is InChI=1S/C23H22N2O5S/c26-21(12-30-13-22(27)28)24-9-14-7-16(11-24)18-6-5-17(23(29)25(18)10-14)20-8-15-3-1-2-4-19(15)31-20/h1-6,8,14,16H,7,9-13H2,(H,27,28)/p-1/t14-,16+/m0/s1.

What are the key properties of 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate?

2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate has a molecular weight of 437.50 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-5-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethoxy]acetate is sourced from PubChem (CID 11913344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).