2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

C22H24N2O5S — CID 73133750

About 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 73133750) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 73133750
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• SMILES: COc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)CSCC(=O)O)C2)cc1
• InChI: InChI=1S/C22H24N2O5S/c1-29-17-4-2-15(3-5-17)18-6-7-19-16-8-14(10-24(19)22(18)28)9-23(11-16)20(25)12-30-13-21(26)27/h2-7,14,16H,8-13H2,1H3,(H,26,27)
• InChIKey: VXRMIPOYBCVLMH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (CID 73133750) is 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is COc1ccc(-c2ccc3n(c2=O)CC2CC3CN(C(=O)CSCC(=O)O)C2)cc1.

What is the InChIKey of 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is VXRMIPOYBCVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-29-17-4-2-15(3-5-17)18-6-7-19-16-8-14(10-24(19)22(18)28)9-23(11-16)20(25)12-30-13-21(26)27/h2-7,14,16H,8-13H2,1H3,(H,26,27).

What are the key properties of 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid?

2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 428.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 73133750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).