1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

C21H14Cl2F3N5O4S2 — CID 20799112

IUPAC1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14Cl2F3N5O4S2/c22-14-7-12(29-20(33)30-37(34,35)18-6-5-17(23)36-18)2-4-16(14)31-10-28-15-8-11(27-9-21(24,25)26)1-3-13(15)19(31)32/h1-8,10,27H,9H2,(H2,29,30,33)
InChIKeyFQHTZIPNCGCTBI-UHFFFAOYSA-N
MW592.41 g/mol
LogP5.24
Rot. Bonds6

About 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea

1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 20799112) has the molecular formula C21H14Cl2F3N5O4S2 and a molecular weight of 592.41 g/mol. Its IUPAC name is 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
PubChem CID20799112
Molecular FormulaC21H14Cl2F3N5O4S2
Molecular Weight592.41 g/mol
Exact Mass590.98
IUPAC Name1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
SMILESO=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14Cl2F3N5O4S2/c22-14-7-12(29-20(33)30-37(34,35)18-6-5-17(23)36-18)2-4-16(14)31-10-28-15-8-11(27-9-21(24,25)26)1-3-13(15)19(31)32/h1-8,10,27H,9H2,(H2,29,30,33)
InChIKeyFQHTZIPNCGCTBI-UHFFFAOYSA-N
XLogP5.24
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.41
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (CID 20799112) is 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(-n2cnc3cc(NCC(F)(F)F)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
The InChIKey is FQHTZIPNCGCTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O4S2/c22-14-7-12(29-20(33)30-37(34,35)18-6-5-17(23)36-18)2-4-16(14)31-10-28-15-8-11(27-9-21(24,25)26)1-3-13(15)19(31)32/h1-8,10,27H,9H2,(H2,29,30,33).
What are the key properties of 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea?
1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea has a molecular weight of 592.41 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[4-oxo-7-(2,2,2-trifluoroethylamino)quinazolin-3-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).