1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea

C28H18F3N3O2S — CID 66914514

IUPAC1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C28H18F3N3O2S/c29-28(30,31)23-11-5-10-21-24(22(15-32-25(21)23)26(35)17-6-2-1-3-7-17)18-8-4-9-19(14-18)33-27(36)34-20-12-13-37-16-20/h1-16H,(H2,33,34,36)
InChIKeyZTRMEVQIINCZBW-UHFFFAOYSA-N
MW517.53 g/mol
LogP7.86
Rot. Bonds5

About 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea (PubChem CID 66914514) has the molecular formula C28H18F3N3O2S and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
PubChem CID66914514
Molecular FormulaC28H18F3N3O2S
Molecular Weight517.53 g/mol
Exact Mass517.11
IUPAC Name1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C28H18F3N3O2S/c29-28(30,31)23-11-5-10-21-24(22(15-32-25(21)23)26(35)17-6-2-1-3-7-17)18-8-4-9-19(14-18)33-27(36)34-20-12-13-37-16-20/h1-16H,(H2,33,34,36)
InChIKeyZTRMEVQIINCZBW-UHFFFAOYSA-N
XLogP7.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(3-fluorophenyl)urea
CID 66914238
1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
CID 66914729
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
CID 11353296
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 66914409
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 66913489
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66913960
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 66913529
1-[[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 66914239
phenyl-[4-thiophen-2-yl-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11429019
[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea (CID 66914514) is 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea?
The InChIKey is ZTRMEVQIINCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O2S/c29-28(30,31)23-11-5-10-21-24(22(15-32-25(21)23)26(35)17-6-2-1-3-7-17)18-8-4-9-19(14-18)33-27(36)34-20-12-13-37-16-20/h1-16H,(H2,33,34,36).
What are the key properties of 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea?
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea has a molecular weight of 517.53 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 66914514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).