1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea

C25H18FN5OS — CID 162669398

IUPAC1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Nc2ncnc3cc(-c4cccs4)ccc23)c1
InChIInChI=1S/C25H18FN5OS/c26-17-4-1-5-18(13-17)30-25(32)31-20-7-2-6-19(14-20)29-24-21-10-9-16(23-8-3-11-33-23)12-22(21)27-15-28-24/h1-15H,(H,27,28,29)(H2,30,31,32)
InChIKeyYOTGNAMDPJYRKX-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.89
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea

1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea (PubChem CID 162669398) has the molecular formula C25H18FN5OS and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea
PubChem CID162669398
Molecular FormulaC25H18FN5OS
Molecular Weight455.52 g/mol
Exact Mass455.12
IUPAC Name1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cccc(Nc2ncnc3cc(-c4cccs4)ccc23)c1
InChIInChI=1S/C25H18FN5OS/c26-17-4-1-5-18(13-17)30-25(32)31-20-7-2-6-19(14-20)29-24-21-10-9-16(23-8-3-11-33-23)12-22(21)27-15-28-24/h1-15H,(H,27,28,29)(H2,30,31,32)
InChIKeyYOTGNAMDPJYRKX-UHFFFAOYSA-N
XLogP6.89
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea (CID 162669398) is 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea is O=C(Nc1cccc(F)c1)Nc1cccc(Nc2ncnc3cc(-c4cccs4)ccc23)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea?
The InChIKey is YOTGNAMDPJYRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5OS/c26-17-4-1-5-18(13-17)30-25(32)31-20-7-2-6-19(14-20)29-24-21-10-9-16(23-8-3-11-33-23)12-22(21)27-15-28-24/h1-15H,(H,27,28,29)(H2,30,31,32).
What are the key properties of 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea?
1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea has a molecular weight of 455.52 g/mol, XLogP of 6.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-[(7-thiophen-2-ylquinazolin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 162669398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).