1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea

C20H13ClF4N4O5S2 — CID 163682917

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)c3cc(C(F)(F)F)ccc3NC2O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13ClF4N4O5S2/c21-15-5-6-16(35-15)36(33,34)28-18(31)26-10-2-4-14(12(22)8-10)29-17(30)11-7-9(20(23,24)25)1-3-13(11)27-19(29)32/h1-8,19,27,32H,(H2,26,28,31)
InChIKeyJMIITGSZYDAINW-UHFFFAOYSA-N
MW564.93 g/mol
LogP4.42
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea (PubChem CID 163682917) has the molecular formula C20H13ClF4N4O5S2 and a molecular weight of 564.93 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea
PubChem CID163682917
Molecular FormulaC20H13ClF4N4O5S2
Molecular Weight564.93 g/mol
Exact Mass564.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2C(=O)c3cc(C(F)(F)F)ccc3NC2O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H13ClF4N4O5S2/c21-15-5-6-16(35-15)36(33,34)28-18(31)26-10-2-4-14(12(22)8-10)29-17(30)11-7-9(20(23,24)25)1-3-13(11)27-19(29)32/h1-8,19,27,32H,(H2,26,28,31)
InChIKeyJMIITGSZYDAINW-UHFFFAOYSA-N
XLogP4.42
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.93
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea (CID 163682917) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)c3cc(C(F)(F)F)ccc3NC2O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea?
The InChIKey is JMIITGSZYDAINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O5S2/c21-15-5-6-16(35-15)36(33,34)28-18(31)26-10-2-4-14(12(22)8-10)29-17(30)11-7-9(20(23,24)25)1-3-13(11)27-19(29)32/h1-8,19,27,32H,(H2,26,28,31).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea has a molecular weight of 564.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 4 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-[2-hydroxy-4-oxo-6-(trifluoromethyl)-1,2-dihydroquinazolin-3-yl]phenyl]urea is sourced from PubChem (CID 163682917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).