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

IUPACcalcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(N(C(N)=O)S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Ca+2].[H-].[H-]
InChIInChI=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
InChIKeyLOPAILXBPXEQAW-UHFFFAOYSA-N
MW566.05 g/mol
LogP2.69
Rot. Bonds5

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 Namecalcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
PubChem CID173066313
Molecular FormulaC20H17CaClFN5O5S2
Molecular Weight566.05 g/mol
Exact Mass565.00
IUPAC Namecalcium;1-(5-chlorothiophen-2-yl)sulfonyl-1-[4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea;hydride
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(N(C(N)=O)S(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F.[Ca+2].[H-].[H-]
InChIInChI=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
InChIKeyLOPAILXBPXEQAW-UHFFFAOYSA-N
XLogP2.69
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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).