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

C20H15ClFN5O5S2 — CID 10229924

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C20H15ClFN5O5S2/c1-23-10-2-4-12-14(9-10)25-20(30)27(18(12)28)15-5-3-11(8-13(15)22)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
InChIKeyHJOREBYOIBUYHK-UHFFFAOYSA-N
MW523.96 g/mol
LogP3.09
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (PubChem CID 10229924) has the molecular formula C20H15ClFN5O5S2 and a molecular weight of 523.96 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
PubChem CID10229924
Molecular FormulaC20H15ClFN5O5S2
Molecular Weight523.96 g/mol
Exact Mass523.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)[nH]c2c1
InChIInChI=1S/C20H15ClFN5O5S2/c1-23-10-2-4-12-14(9-10)25-20(30)27(18(12)28)15-5-3-11(8-13(15)22)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29)
InChIKeyHJOREBYOIBUYHK-UHFFFAOYSA-N
XLogP3.09
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea (CID 10229924) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is CNc1ccc2c(=O)n(-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-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
The InChIKey is HJOREBYOIBUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O5S2/c1-23-10-2-4-12-14(9-10)25-20(30)27(18(12)28)15-5-3-11(8-13(15)22)24-19(29)26-34(31,32)17-7-6-16(21)33-17/h2-9,23H,1H3,(H,25,30)(H2,24,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea has a molecular weight of 523.96 g/mol, XLogP of 3.09, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 10229924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).