1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea

C21H16ClFN4O5S2 — CID 91110792

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea (PubChem CID 91110792) has the molecular formula C21H16ClFN4O5S2 and a molecular weight of 522.97 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea
• PubChem CID: 91110792
• Molecular Formula: C21H16ClFN4O5S2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.02
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea
• SMILES: CNc1ccc2c(O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
• InChI: InChI=1S/C21H16ClFN4O5S2/c1-24-10-2-5-13-15(9-10)26-20(29)18(19(13)28)12-4-3-11(8-14(12)23)25-21(30)27-34(31,32)17-7-6-16(22)33-17/h2-9,24H,1H3,(H2,25,27,30)(H2,26,28,29)
• InChIKey: DMQBNWBWZZLYHZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 140.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea (CID 91110792) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea is CNc1ccc2c(O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea?

The InChIKey is DMQBNWBWZZLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O5S2/c1-24-10-2-5-13-15(9-10)26-20(29)18(19(13)28)12-4-3-11(8-14(12)23)25-21(30)27-34(31,32)17-7-6-16(22)33-17/h2-9,24H,1H3,(H2,25,27,30)(H2,26,28,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea has a molecular weight of 522.97 g/mol, XLogP of 4.31, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-hydroxy-7-(methylamino)-2-oxo-1H-quinolin-3-yl]phenyl]urea is sourced from PubChem (CID 91110792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).