2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid

C23H19ClN2O6S2 — CID 22048225

About 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid

2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid (PubChem CID 22048225) has the molecular formula C23H19ClN2O6S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid
• PubChem CID: 22048225
• Molecular Formula: C23H19ClN2O6S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.04
• IUPAC Name: 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCS(=O)(=O)C4)cc1
• InChI: InChI=1S/C23H19ClN2O6S2/c24-22-15(10-26-17(27)5-6-18(26)28)25-23-21(14-7-8-34(31,32)11-16(14)33-23)20(22)13-3-1-12(2-4-13)9-19(29)30/h1-4H,5-11H2,(H,29,30)
• InChIKey: MAYQSEWAXRLPFL-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid (CID 22048225) is 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2c(Cl)c(CN3C(=O)CCC3=O)nc3sc4c(c23)CCS(=O)(=O)C4)cc1.

What is the InChIKey of 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?

The InChIKey is MAYQSEWAXRLPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S2/c24-22-15(10-26-17(27)5-6-18(26)28)25-23-21(14-7-8-34(31,32)11-16(14)33-23)20(22)13-3-1-12(2-4-13)9-19(29)30/h1-4H,5-11H2,(H,29,30).

What are the key properties of 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid?

2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid has a molecular weight of 519.00 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-chloro-11-[(2,5-dioxopyrrolidin-1-yl)methyl]-5,5-dioxo-5λ6,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl]phenyl]acetic acid is sourced from PubChem (CID 22048225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).