1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C23H16Cl2N4O6S2 — CID 21027627

About 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 21027627) has the molecular formula C23H16Cl2N4O6S2 and a molecular weight of 579.44 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 21027627
• Molecular Formula: C23H16Cl2N4O6S2
• Molecular Weight: 579.44 g/mol
• Exact Mass: 577.99
• IUPAC Name: 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
• InChI: InChI=1S/C23H16Cl2N4O6S2/c24-17-11-19(36-20(17)25)37(33,34)28-23(32)27-14-2-4-15(5-3-14)29-18(30)10-13-9-12(21-26-7-8-35-21)1-6-16(13)22(29)31/h1-6,9,11H,7-8,10H2,(H2,27,28,32)
• InChIKey: VACNPRPVRCVWBV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.44
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 21027627) is 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCO4)ccc3C2=O)cc1)NS(=O)(=O)c1cc(Cl)c(Cl)s1.

What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The InChIKey is VACNPRPVRCVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O6S2/c24-17-11-19(36-20(17)25)37(33,34)28-23(32)27-14-2-4-15(5-3-14)29-18(30)10-13-9-12(21-26-7-8-35-21)1-6-16(13)22(29)31/h1-6,9,11H,7-8,10H2,(H2,27,28,32).

What are the key properties of 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 579.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 21027627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).