1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea

C24H18ClF3N4O3S — CID 58267764

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
SMILESCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H18ClF3N4O3S/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33)
InChIKeyBRVUDONTNWIVAZ-UHFFFAOYSA-N
MW534.95 g/mol
LogP7.11
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea (PubChem CID 58267764) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
PubChem CID58267764
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea
SMILESCOc1cc2ncnc(Sc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC
InChIInChI=1S/C24H18ClF3N4O3S/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33)
InChIKeyBRVUDONTNWIVAZ-UHFFFAOYSA-N
XLogP7.11
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]urea
CID 58267923
1-[2-(4-fluorophenyl)-5-(trifluoromethyl)-2H-pyrrol-3-yl]-3-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]urea
CID 121479955
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]sulfanylphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 121479954
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]sulfanylphenyl]urea
CID 58267964
N-[[6-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 19072615
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
2-[2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46869851
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
CID 11721663
1-(3-chloro-4-fluorophenyl)-3-[3-[[(6,7-dimethoxyquinazolin-4-yl)amino]methyl]phenyl]urea
CID 162663780
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea (CID 58267764) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea is COc1cc2ncnc(Sc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea?
The InChIKey is BRVUDONTNWIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c1-34-20-10-16-19(11-21(20)35-2)29-12-30-22(16)36-15-5-3-4-13(8-15)31-23(33)32-14-6-7-18(25)17(9-14)24(26,27)28/h3-12H,1-2H3,(H2,31,32,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea has a molecular weight of 534.95 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(6,7-dimethoxyquinazolin-4-yl)sulfanylphenyl]urea is sourced from PubChem (CID 58267764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).