2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide

C28H20FN3O3S — CID 23991945

IUPAC2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H20FN3O3S/c29-21-13-5-8-16-24(21)32-27(34)20-12-4-6-14-22(20)31-28(32)36-18-26(33)30-23-15-7-9-17-25(23)35-19-10-2-1-3-11-19/h1-17H,18H2,(H,30,33)
InChIKeyKHLMLPWREXLIKB-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.05
Rot. Bonds7

About 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide (PubChem CID 23991945) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
PubChem CID23991945
Molecular FormulaC28H20FN3O3S
Molecular Weight497.55 g/mol
Exact Mass497.12
IUPAC Name2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C28H20FN3O3S/c29-21-13-5-8-16-24(21)32-27(34)20-12-4-6-14-22(20)31-28(32)36-18-26(33)30-23-15-7-9-17-25(23)35-19-10-2-1-3-11-19/h1-17H,18H2,(H,30,33)
InChIKeyKHLMLPWREXLIKB-UHFFFAOYSA-N
XLogP6.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 3999757
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
N-[2-(difluoromethoxy)phenyl]-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35589835
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
N-(2-chlorophenyl)-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2109363
N-(4-cyanophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532541
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 2098057

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide (CID 23991945) is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?
The InChIKey is KHLMLPWREXLIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c29-21-13-5-8-16-24(21)32-27(34)20-12-4-6-14-22(20)31-28(32)36-18-26(33)30-23-15-7-9-17-25(23)35-19-10-2-1-3-11-19/h1-17H,18H2,(H,30,33).
What are the key properties of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide?
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide has a molecular weight of 497.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 23991945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).