N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide

C22H17ClFN3O2S2 — CID 46925715

IUPACN-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cc(F)ccc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c23-17-8-7-14(24)12-19(17)25-20(28)13-31-22-26-18-6-2-1-5-16(18)21(29)27(22)10-9-15-4-3-11-30-15/h1-8,11-12H,9-10,13H2,(H,25,28)
InChIKeyMHXBFSJVTSHRMO-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.22
Rot. Bonds7

About N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide

N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 46925715) has the molecular formula C22H17ClFN3O2S2 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID46925715
Molecular FormulaC22H17ClFN3O2S2
Molecular Weight473.98 g/mol
Exact Mass473.04
IUPAC NameN-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cc(F)ccc1Cl
InChIInChI=1S/C22H17ClFN3O2S2/c23-17-8-7-14(24)12-19(17)25-20(28)13-31-22-26-18-6-2-1-5-16(18)21(29)27(22)10-9-15-4-3-11-30-15/h1-8,11-12H,9-10,13H2,(H,25,28)
InChIKeyMHXBFSJVTSHRMO-UHFFFAOYSA-N
XLogP5.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925665
N-(2-methylphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925655
N-[(4-chlorophenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925689
N-(2,5-dimethoxyphenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925644
N-tert-butyl-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925698
N-(4-cyanophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925721
ethyl 4-[[2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925633
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925704
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453
N-(2-chloro-4-fluorophenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2490304
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide (CID 46925715) is N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)Nc1cc(F)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is MHXBFSJVTSHRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S2/c23-17-8-7-14(24)12-19(17)25-20(28)13-31-22-26-18-6-2-1-5-16(18)21(29)27(22)10-9-15-4-3-11-30-15/h1-8,11-12H,9-10,13H2,(H,25,28).
What are the key properties of N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 473.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46925715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).