1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea

C19H13ClFN5O6S3 — CID 67966335

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea
SMILESNS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C19H13ClFN5O6S3/c20-16-5-6-17(33-16)35(31,32)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34(22,29)30)8-12(14)18(26)27/h1-9H,(H2,22,29,30)(H2,24,25,28)
InChIKeyFIEMPOWULZZSEQ-UHFFFAOYSA-N
MW557.99 g/mol
LogP2.40
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea (PubChem CID 67966335) has the molecular formula C19H13ClFN5O6S3 and a molecular weight of 557.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea
PubChem CID67966335
Molecular FormulaC19H13ClFN5O6S3
Molecular Weight557.99 g/mol
Exact Mass556.97
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea
SMILESNS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
InChIInChI=1S/C19H13ClFN5O6S3/c20-16-5-6-17(33-16)35(31,32)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34(22,29)30)8-12(14)18(26)27/h1-9H,(H2,22,29,30)(H2,24,25,28)
InChIKeyFIEMPOWULZZSEQ-UHFFFAOYSA-N
XLogP2.40
TPSA170.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea (CID 67966335) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea is NS(=O)(=O)c1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea?
The InChIKey is FIEMPOWULZZSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O6S3/c20-16-5-6-17(33-16)35(31,32)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34(22,29)30)8-12(14)18(26)27/h1-9H,(H2,22,29,30)(H2,24,25,28).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea has a molecular weight of 557.99 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-6-sulfamoylquinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 67966335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).