2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

C22H24N2O4S2 — CID 11885215

About 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 11885215) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-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-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 11885215
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid
• SMILES: CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)O)C2)cc1
• InChI: InChI=1S/C22H24N2O4S2/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)/t14-,16+/m0/s1
• InChIKey: XAMFOHAUWYHIIG-GOEBONIOSA-N
• XLogP: 3.00
• TPSA: 79.61 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	444.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-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-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid (CID 11885215) is 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-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-[(1R,9S)-5-(4-methylsulfanylphenyl)-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-[(1R,9S)-5-(4-methylsulfanylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]sulfanylacetic acid is CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)O)C2)cc1.

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

The InChIKey is XAMFOHAUWYHIIG-GOEBONIOSA-N. The full InChI is InChI=1S/C22H24N2O4S2/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)/t14-,16+/m0/s1.

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

2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-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 444.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,9S)-5-(4-methylsulfanylphenyl)-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 11885215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).