7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione

C23H17Cl3N2O5S2 — CID 159259073

About 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione

7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione (PubChem CID 159259073) has the molecular formula C23H17Cl3N2O5S2 and a molecular weight of 571.89 g/mol. Its IUPAC name is 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 159259073
• Molecular Formula: C23H17Cl3N2O5S2
• Molecular Weight: 571.89 g/mol
• Exact Mass: 569.96
• IUPAC Name: 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione
• SMILES: CNc1cc2c(cc1Cl)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2
• InChI: InChI=1S/C23H17Cl3N2O5S2/c1-27-18-8-13-9-21(30)28(23(31)15(13)10-16(18)24)19-3-2-12(7-17(19)25)6-14(29)11-35(32,33)22-5-4-20(26)34-22/h2-5,7-8,10,27H,6,9,11H2,1H3
• InChIKey: BKORIIAUWISWOO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	5.07
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 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione (CID 159259073) is 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione is CNc1cc2c(cc1Cl)C(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(Cl)s3)cc1Cl)C(=O)C2.

What is the InChIKey of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is BKORIIAUWISWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2O5S2/c1-27-18-8-13-9-21(30)28(23(31)15(13)10-16(18)24)19-3-2-12(7-17(19)25)6-14(29)11-35(32,33)22-5-4-20(26)34-22/h2-5,7-8,10,27H,6,9,11H2,1H3.

What are the key properties of 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione?

7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 571.89 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-(methylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 159259073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).