1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea

C21H14ClF4N5O4S2 — CID 59696595

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)cnc2c1
InChIInChI=1S/C21H14ClF4N5O4S2/c1-27-10-2-3-12-15(8-10)28-9-31(19(12)32)18-13(21(24,25)26)6-11(7-14(18)23)29-20(33)30-37(34,35)17-5-4-16(22)36-17/h2-9,27H,1H3,(H2,29,30,33)
InChIKeyDJEUOJKUKIMXKL-UHFFFAOYSA-N
MW575.95 g/mol
LogP4.81
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea (PubChem CID 59696595) has the molecular formula C21H14ClF4N5O4S2 and a molecular weight of 575.95 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea
PubChem CID59696595
Molecular FormulaC21H14ClF4N5O4S2
Molecular Weight575.95 g/mol
Exact Mass575.01
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)cnc2c1
InChIInChI=1S/C21H14ClF4N5O4S2/c1-27-10-2-3-12-15(8-10)28-9-31(19(12)32)18-13(21(24,25)26)6-11(7-14(18)23)29-20(33)30-37(34,35)17-5-4-16(22)36-17/h2-9,27H,1H3,(H2,29,30,33)
InChIKeyDJEUOJKUKIMXKL-UHFFFAOYSA-N
XLogP4.81
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.95
LogP ≤ 54.81
H-Bond Donors ≤ 53
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)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea (CID 59696595) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea is CNc1ccc2c(=O)n(-c3c(F)cc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(F)(F)F)cnc2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DJEUOJKUKIMXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O4S2/c1-27-10-2-3-12-15(8-10)28-9-31(19(12)32)18-13(21(24,25)26)6-11(7-14(18)23)29-20(33)30-37(34,35)17-5-4-16(22)36-17/h2-9,27H,1H3,(H2,29,30,33).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[7-(methylamino)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 575.95 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 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)-4-oxoquinazolin-3-yl]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59696595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).