1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea

C22H16ClF3N4O5S2 — CID 20799656

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 20799656) has the molecular formula C22H16ClF3N4O5S2 and a molecular weight of 572.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 20799656
• Molecular Formula: C22H16ClF3N4O5S2
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C22H16ClF3N4O5S2/c23-17-7-8-19(36-17)37(34,35)29-21(33)28-13-1-4-15(5-2-13)30-18(31)10-12-9-14(27-11-22(24,25)26)3-6-16(12)20(30)32/h1-9,27H,10-11H2,(H2,28,29,33)
• InChIKey: LVFFBXXTMSSZBN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea (CID 20799656) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is LVFFBXXTMSSZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O5S2/c23-17-7-8-19(36-17)37(34,35)29-21(33)28-13-1-4-15(5-2-13)30-18(31)10-12-9-14(27-11-22(24,25)26)3-6-16(12)20(30)32/h1-9,27H,10-11H2,(H2,28,29,33).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 572.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).