calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride

C20H17CaClFN5O5S2 — CID 173066313

About calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride

calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride (PubChem CID 173066313) has the molecular formula C20H17CaClFN5O5S2 and a molecular weight of 566.05 g/mol. Its IUPAC name is calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride.

Molecular Properties

• Compound Name: calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
• PubChem CID: 173066313
• Molecular Formula: C20H17CaClFN5O5S2
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.00
• IUPAC Name: calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
• SMILES: CNc1cc2[nH]c(=O)n(-c3ccc(N(C(N)=O)S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C20H15ClFN5O5S2.Ca.2H/c1-24-15-9-14-12(8-13(15)22)18(28)26(20(30)25-14)10-2-4-11(5-3-10)27(19(23)29)34(31,32)17-7-6-16(21)33-17;;;/h2-9,24H,1H3,(H2,23,29)(H,25,30);;;/q;+2;2*-1
• InChIKey: LOPAILXBPXEQAW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 147.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride?

The IUPAC name of calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride (CID 173066313) is calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride.

What is the SMILES notation for calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride?

The canonical SMILES for calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride is CNc1cc2[nH]c(=O)n(-c3ccc(N(C(N)=O)S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride?

The InChIKey is LOPAILXBPXEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O5S2.Ca.2H/c1-24-15-9-14-12(8-13(15)22)18(28)26(20(30)25-14)10-2-4-11(5-3-10)27(19(23)29)34(31,32)17-7-6-16(21)33-17;;;/h2-9,24H,1H3,(H2,23,29)(H,25,30);;;/q;+2;2*-1.

What are the key properties of calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride?

calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride has a molecular weight of 566.05 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride is sourced from PubChem (CID 173066313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).