4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

C23H22N2O4S — CID 162796624

About 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid

4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (PubChem CID 162796624) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
• PubChem CID: 162796624
• Molecular Formula: C23H22N2O4S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.13
• IUPAC Name: 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
• InChI: InChI=1S/C23H22N2O4S/c26-20(7-8-22(28)29)24-11-14-9-16(13-24)23-17(5-6-21(27)25(23)12-14)19-10-15-3-1-2-4-18(15)30-19/h1-6,10,14,16H,7-9,11-13H2,(H,28,29)/t14-,16-/m0/s1
• InChIKey: SFGGFAKUFXALLF-HOCLYGCPSA-N
• XLogP: 3.54
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid (CID 162796624) is 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.

What is the InChIKey of 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

The InChIKey is SFGGFAKUFXALLF-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-20(7-8-22(28)29)24-11-14-9-16(13-24)23-17(5-6-21(27)25(23)12-14)19-10-15-3-1-2-4-18(15)30-19/h1-6,10,14,16H,7-9,11-13H2,(H,28,29)/t14-,16-/m0/s1.

What are the key properties of 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid?

4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid has a molecular weight of 422.51 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid is sourced from PubChem (CID 162796624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).